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

C12H11FN2O3 — CID 58368347

IUPAC1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C12H11FN2O3/c1-7-10(12(17)18)11(16)15(14(7)2)9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,17,18)
InChIKeyDBVQFPOKBRTQMT-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.32
Rot. Bonds2

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

1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid (PubChem CID 58368347) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
PubChem CID58368347
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1C
InChIInChI=1S/C12H11FN2O3/c1-7-10(12(17)18)11(16)15(14(7)2)9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,17,18)
InChIKeyDBVQFPOKBRTQMT-UHFFFAOYSA-N
XLogP1.32
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid (CID 58368347) is 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1C.
What is the InChIKey of 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
The InChIKey is DBVQFPOKBRTQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-7-10(12(17)18)11(16)15(14(7)2)9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,17,18).
What are the key properties of 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid?
1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid is sourced from PubChem (CID 58368347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).