2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid

C11H9FN2O3 — CID 53298867

IUPAC2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1c(C(=O)O)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C11H9FN2O3/c1-6-9(11(16)17)13-14(10(6)15)8-4-2-7(12)3-5-8/h2-5,13H,1H3,(H,16,17)
InChIKeyNUYIHTMTMCOJPJ-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.31
Rot. Bonds2

About 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid

2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 53298867) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID53298867
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1c(C(=O)O)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C11H9FN2O3/c1-6-9(11(16)17)13-14(10(6)15)8-4-2-7(12)3-5-8/h2-5,13H,1H3,(H,16,17)
InChIKeyNUYIHTMTMCOJPJ-UHFFFAOYSA-N
XLogP1.31
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Hydroxy-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 83557584
1,2-Dihydro-4,5-dimethyl-2-phenyl-3H-pyrazol-3-one
CID 604673
5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 9167391
1-(3,4-dimethylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 45496344
2-[4-methyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 168296002
2-(3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 20256962
ethyl 5-hydroxy-1-phenyl-1H-pyrazole-3-carboxylate
CID 4056539
1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 17609320
methyl 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate
CID 4962312
3-oxo-2-(4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83544881
1-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-ol
CID 341367
1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 21520729

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid (CID 53298867) is 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid is Cc1c(C(=O)O)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is NUYIHTMTMCOJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-6-9(11(16)17)13-14(10(6)15)8-4-2-7(12)3-5-8/h2-5,13H,1H3,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 236.20 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 53298867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).