Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 161957-47-7 | MDL No. : | MFCD18879656 |
Formula : | C5H3F3N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FQCODTFGJBGMLQ-UHFFFAOYSA-N |
M.W : | 164.09 | Pubchem ID : | 45080742 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 28.97 |
TPSA : | 45.75 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.58 cm/s |
Log Po/w (iLOGP) : | 0.44 |
Log Po/w (XLOGP3) : | 1.02 |
Log Po/w (WLOGP) : | 2.42 |
Log Po/w (MLOGP) : | -0.07 |
Log Po/w (SILICOS-IT) : | 1.89 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.7 |
Solubility : | 3.24 mg/ml ; 0.0198 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.57 |
Solubility : | 4.41 mg/ml ; 0.0269 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.06 |
Solubility : | 1.43 mg/ml ; 0.00869 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.27 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
[ 1001020-14-9 ]
3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde
Similarity: 0.79
[ 61859-96-9 ]
Methyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Similarity: 0.64
[ 318951-60-9 ]
3-(Trifluoromethyl)-1H-pyrazole-4-carbonitrile
Similarity: 0.63
[ 113100-53-1 ]
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Similarity: 0.63
[ 155377-19-8 ]
Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate
Similarity: 0.62
[ 37687-18-6 ]
1-(1-Methyl-1h-pyrazol-4-yl)-ethanone
Similarity: 0.70
[ 1588441-22-8 ]
2,2,2-Trifluoro-1-(pyridin-3-yl)ethanone hydrochloride
Similarity: 0.60
[ 1125-28-6 ]
1-(1,3,5-Trimethyl-1H-pyrazol-4-yl)ethanone
Similarity: 0.55
[ 1001020-14-9 ]
3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde
Similarity: 0.79
[ 61859-96-9 ]
Methyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Similarity: 0.64
[ 318951-60-9 ]
3-(Trifluoromethyl)-1H-pyrazole-4-carbonitrile
Similarity: 0.63
[ 113100-53-1 ]
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Similarity: 0.63
[ 155377-19-8 ]
Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate
Similarity: 0.62
[ 1001020-14-9 ]
3-(Trifluoromethyl)-1H-pyrazole-4-carbaldehyde
Similarity: 0.79
[ 37687-18-6 ]
1-(1-Methyl-1h-pyrazol-4-yl)-ethanone
Similarity: 0.70
[ 112758-40-4 ]
3-Methyl-1H-pyrazole-4-carbaldehyde
Similarity: 0.67