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

C13H14N2O3 — CID 53433086

IUPAC2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C)cc2C(=O)O)cc1
InChIInChI=1S/C13H14N2O3/c1-9-7-12(13(16)17)15(14-9)8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyTXSBHLDTHSOCBB-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.95
Rot. Bonds4

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

2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 53433086) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID53433086
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(Cn2nc(C)cc2C(=O)O)cc1
InChIInChI=1S/C13H14N2O3/c1-9-7-12(13(16)17)15(14-9)8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyTXSBHLDTHSOCBB-UHFFFAOYSA-N
XLogP1.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid (CID 53433086) is 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid is COc1ccc(Cn2nc(C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is TXSBHLDTHSOCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-7-12(13(16)17)15(14-9)8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid?
2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 53433086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).