2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid

C12H11FN2O2 — CID 5187245

IUPAC2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN2O2/c1-8-6-11(12(16)17)15(14-8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyLCNKEPNSKFFGPO-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.08
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid

2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 5187245) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID5187245
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN2O2/c1-8-6-11(12(16)17)15(14-8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyLCNKEPNSKFFGPO-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 5187245) is 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is LCNKEPNSKFFGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-8-6-11(12(16)17)15(14-8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 234.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 5187245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).