1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid

C18H15FN2O3 — CID 67229851

IUPAC1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H15FN2O3/c1-12-16(18(23)24)17(22)21(15-9-7-14(19)8-10-15)20(12)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,23,24)
InChIKeyJAIXZMBOQCJAIM-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.83
Rot. Bonds4

About 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid

1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid (PubChem CID 67229851) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid
PubChem CID67229851
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C18H15FN2O3/c1-12-16(18(23)24)17(22)21(15-9-7-14(19)8-10-15)20(12)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,23,24)
InChIKeyJAIXZMBOQCJAIM-UHFFFAOYSA-N
XLogP2.83
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid (CID 67229851) is 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(=O)n(-c2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid?
The InChIKey is JAIXZMBOQCJAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-12-16(18(23)24)17(22)21(15-9-7-14(19)8-10-15)20(12)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,23,24).
What are the key properties of 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid?
1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-fluorophenyl)-5-methyl-3-oxopyrazole-4-carboxylic acid is sourced from PubChem (CID 67229851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).