1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C11H7F3N2O2 — CID 22250323

IUPAC1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)9-6-8(10(17)18)16(15-9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKeyIDYISPLRQSPMME-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.59
Rot. Bonds2

About 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 22250323) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID22250323
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)9-6-8(10(17)18)16(15-9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKeyIDYISPLRQSPMME-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-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
1-(3-formamidophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 175579436
1-[3-(N'-carboxycarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 175108225
1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
CID 89388222
1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 166817552
1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 11255389
4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 18449039
[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl] 2,2-dimethylpropanoate
CID 42728026
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 142753844
5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
CID 141027256
5-methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 135330951

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 22250323) is 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is IDYISPLRQSPMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)9-6-8(10(17)18)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-5-carboxylic acid?
1-phenyl-3-(trifluoromethyl)pyrazole-5-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-5-carboxylic acid is sourced from PubChem (CID 22250323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).