2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid

C13H11FN2O3 — CID 82133196

IUPAC2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid
SMILESCc1nn(-c2ccccc2F)c(C)c1C(=O)C(=O)O
InChIInChI=1S/C13H11FN2O3/c1-7-11(12(17)13(18)19)8(2)16(15-7)10-6-4-3-5-9(10)14/h3-6H,1-2H3,(H,18,19)
InChIKeyLRIIERYCMSTONU-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.90
Rot. Bonds3

About 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid

2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid (PubChem CID 82133196) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid
PubChem CID82133196
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid
SMILESCc1nn(-c2ccccc2F)c(C)c1C(=O)C(=O)O
InChIInChI=1S/C13H11FN2O3/c1-7-11(12(17)13(18)19)8(2)16(15-7)10-6-4-3-5-9(10)14/h3-6H,1-2H3,(H,18,19)
InChIKeyLRIIERYCMSTONU-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-(2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 71044411
1-[1-(2-fluorophenyl)-5-hydroxy-3-methylpyrazol-4-yl]ethanone;manganese
CID 177064731
methyl 3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 61381036
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]-2-fluorobenzohydrazide
CID 51274472
3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 82089552
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 86942729
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 52753947
N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-fluorobenzamide
CID 79522501
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79218757
1-[3-(2-fluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 67955069
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-2-oxoacetamide
CID 18112205

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid (CID 82133196) is 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid is Cc1nn(-c2ccccc2F)c(C)c1C(=O)C(=O)O.
What is the InChIKey of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid?
The InChIKey is LRIIERYCMSTONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-7-11(12(17)13(18)19)8(2)16(15-7)10-6-4-3-5-9(10)14/h3-6H,1-2H3,(H,18,19).
What are the key properties of 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid?
2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid has a molecular weight of 262.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 82133196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).