2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid

C11H9FN2O3 — CID 52312484

IUPAC2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESC1=CC(=CC=C1CN2C(=O)C(=CN2)C(=O)O)F
InChIInChI=1S/C11H9FN2O3/c12-8-3-1-7(2-4-8)6-14-10(15)9(5-13-14)11(16)17/h1-5,13H,6H2,(H,16,17)
InChIKeyLJJKZGMSJYRQOA-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.80
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid

2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 52312484) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID52312484
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESC1=CC(=CC=C1CN2C(=O)C(=CN2)C(=O)O)F
InChIInChI=1S/C11H9FN2O3/c12-8-3-1-7(2-4-8)6-14-10(15)9(5-13-14)11(16)17/h1-5,13H,6H2,(H,16,17)
InChIKeyLJJKZGMSJYRQOA-UHFFFAOYSA-N
XLogP1.80
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity362

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-5-hydroxy-1H-pyrazole-4-carboxylate
CID 353972
1-(2-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 16896687
1-(3-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 16896682
1-(4-Fluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid
CID 16896683
1-[(3,4-Difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 58567521
1,5-Dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 58567667
8-(2,4-Difluorophenyl)-7-methyl-2-oxo-1,6-dihydropyrido[2,3-d]pyridazine-3-carboxylic acid
CID 67232606
1-[(4-Fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 67476060
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 67476061
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 67476062
(E)-3-amino-2-[(3,4-difluorophenyl)methyl-ethenylcarbamoyl]prop-2-enoic acid
CID 68230941
1-[(4-fluorophenyl)methyl]-3H-pyrazole-2,4-dicarboxylic acid
CID 70018848

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid (CID 52312484) is 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid is C1=CC(=CC=C1CN2C(=O)C(=CN2)C(=O)O)F.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is LJJKZGMSJYRQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c12-8-3-1-7(2-4-8)6-14-10(15)9(5-13-14)11(16)17/h1-5,13H,6H2,(H,16,17).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid?
2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 236.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 52312484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).