1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid

C13H13FN2O3 — CID 67476060

IUPAC1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(Cc2ccc(F)cc2)n1C
InChIInChI=1S/C13H13FN2O3/c1-8-11(13(18)19)12(17)16(15(8)2)7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyHYWASQMOCYVILM-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.38
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid

1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid (PubChem CID 67476060) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
PubChem CID67476060
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(Cc2ccc(F)cc2)n1C
InChIInChI=1S/C13H13FN2O3/c1-8-11(13(18)19)12(17)16(15(8)2)7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyHYWASQMOCYVILM-UHFFFAOYSA-N
XLogP1.38
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4,6-Diethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 20316375
6-Ethyl-1-(4-fluorobenzyl)-5-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 24857786
6-(4-Fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 45496334
2-[(4-fluorophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid
CID 52312484
1-(3,4-Difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 53427969
1,4-Dimethyl-2-oxo-6-(3-trifluoromethyl-phenyl)-1,2-dihydro-pyridine-3-carboxylic acid
CID 57441132
Ethyl 1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylate
CID 58567465
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid (CID 67476060) is 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(=O)n(Cc2ccc(F)cc2)n1C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
The InChIKey is HYWASQMOCYVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-8-11(13(18)19)12(17)16(15(8)2)7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid is sourced from PubChem (CID 67476060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).