1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid

C12H11FN2O2 — CID 63275143

IUPAC1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2/c1-8-11(12(16)17)6-14-15(8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyRANDKAMJYDNFRC-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.08
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid

1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 63275143) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID63275143
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C12H11FN2O2/c1-8-11(12(16)17)6-14-15(8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17)
InChIKeyRANDKAMJYDNFRC-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 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid (CID 63275143) is 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is RANDKAMJYDNFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-8-11(12(16)17)6-14-15(8)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid?
1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-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 1-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63275143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).