5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid

C13H14N2O2 — CID 2747048

IUPAC5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(Cn2nc(C(=O)O)cc2C)cc1
InChIInChI=1S/C13H14N2O2/c1-9-3-5-11(6-4-9)8-15-10(2)7-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyIVYAPCQMEXZKBT-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.25
Rot. Bonds3

About 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid

5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 2747048) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID2747048
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(Cn2nc(C(=O)O)cc2C)cc1
InChIInChI=1S/C13H14N2O2/c1-9-3-5-11(6-4-9)8-15-10(2)7-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyIVYAPCQMEXZKBT-UHFFFAOYSA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid (CID 2747048) is 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid is Cc1ccc(Cn2nc(C(=O)O)cc2C)cc1.
What is the InChIKey of 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is IVYAPCQMEXZKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-3-5-11(6-4-9)8-15-10(2)7-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid?
5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 2747048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).