2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid

C11H9FN2O3 — CID 58158461

IUPAC2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C11H9FN2O3/c1-13-6-9(11(16)17)10(15)14(13)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,16,17)
InChIKeyWFMRBHKJNSEYPH-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.01
Rot. Bonds2

About 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid

2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid (PubChem CID 58158461) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid
PubChem CID58158461
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C11H9FN2O3/c1-13-6-9(11(16)17)10(15)14(13)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,16,17)
InChIKeyWFMRBHKJNSEYPH-UHFFFAOYSA-N
XLogP1.01
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid (CID 58158461) is 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid?
The InChIKey is WFMRBHKJNSEYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-13-6-9(11(16)17)10(15)14(13)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid?
2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid has a molecular weight of 236.20 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxylic acid is sourced from PubChem (CID 58158461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).