3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid

C13H6F4N2O2 — CID 170672292

IUPAC3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C13H6F4N2O2/c14-9-2-4-10(5-3-9)19-12(13(15,16)17)8(7-18-19)1-6-11(20)21/h2-5,7H,(H,20,21)
InChIKeyBTGQVBCGHVYCIE-UHFFFAOYSA-N
MW298.20 g/mol
LogP2.47
Rot. Bonds1

About 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid

3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid (PubChem CID 170672292) has the molecular formula C13H6F4N2O2 and a molecular weight of 298.20 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid
PubChem CID170672292
Molecular FormulaC13H6F4N2O2
Molecular Weight298.20 g/mol
Exact Mass298.04
IUPAC Name3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C13H6F4N2O2/c14-9-2-4-10(5-3-9)19-12(13(15,16)17)8(7-18-19)1-6-11(20)21/h2-5,7H,(H,20,21)
InChIKeyBTGQVBCGHVYCIE-UHFFFAOYSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 82527752
(1S,3E,4R)-3-[2-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethylidene]bicyclo[2.2.1]heptan-2-one
CID 67363583
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31784434
3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid
CID 63640259
1-(4-fluorophenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361611
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
5-fluoro-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
CID 115034303
1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 1479393
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
(2E)-2-[(1R,4S)-2-bicyclo[2.2.1]heptanylidene]-1-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 151009117

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid (CID 170672292) is 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid is O=C(O)C#Cc1cnn(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid?
The InChIKey is BTGQVBCGHVYCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O2/c14-9-2-4-10(5-3-9)19-12(13(15,16)17)8(7-18-19)1-6-11(20)21/h2-5,7H,(H,20,21).
What are the key properties of 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid?
3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid has a molecular weight of 298.20 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid is sourced from PubChem (CID 170672292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).