4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile

C15H12F3N3O2 — CID 162597912

IUPAC4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile
SMILESCc1c(C(=O)CO)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H12F3N3O2/c1-9-13(12(23)8-22)14(15(16,17)18)20-21(9)7-11-4-2-10(6-19)3-5-11/h2-5,22H,7-8H2,1H3
InChIKeyFPJWUIIIHZRFLE-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.31
Rot. Bonds4

About 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile

4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile (PubChem CID 162597912) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile
PubChem CID162597912
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile
SMILESCc1c(C(=O)CO)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H12F3N3O2/c1-9-13(12(23)8-22)14(15(16,17)18)20-21(9)7-11-4-2-10(6-19)3-5-11/h2-5,22H,7-8H2,1H3
InChIKeyFPJWUIIIHZRFLE-UHFFFAOYSA-N
XLogP2.31
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-methylsulfonylquinoline-2,4-dicarboxamide
CID 118171640
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118191156
N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide
CID 118170913
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide
CID 118191426
2-[4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetonitrile
CID 118171214
4-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647628
1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide
CID 2558397
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690750
1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 39858414
tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate
CID 145209201
3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118171032
3-[1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171668

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile (CID 162597912) is 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile is Cc1c(C(=O)CO)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is FPJWUIIIHZRFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-9-13(12(23)8-22)14(15(16,17)18)20-21(9)7-11-4-2-10(6-19)3-5-11/h2-5,22H,7-8H2,1H3.
What are the key properties of 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile?
4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 323.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 162597912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).