1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C11H7F3N2O2 — CID 14968245

IUPAC1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-16(15-9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKeyAUYRCXFCCKSUKX-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.59
Rot. Bonds2

About 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 14968245) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID14968245
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-16(15-9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKeyAUYRCXFCCKSUKX-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-1H-pyrazole-4-carboxylic acid
CID 121026
1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 688699
1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid
CID 2777583
2-Pyrazolylbenzoic acid
CID 4738383
5-Methyl-1-phenylpyrazole-4-carboxylic acid
CID 145221
(2E)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 7130993
1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 612275
1-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 3159617
1-phenyl-1H-pyrazole-3,4-dicarboxylic acid
CID 827520
5-Cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 22267908

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 14968245) is 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is AUYRCXFCCKSUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-16(15-9)7-4-2-1-3-5-7/h1-6H,(H,17,18).
What are the key properties of 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 256.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 14968245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).