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

C14H16N2O2 — CID 3857989

IUPAC3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c(C(=O)O)c2C)cc1
InChIInChI=1S/C14H16N2O2/c1-9-4-6-12(7-5-9)8-16-11(3)13(14(17)18)10(2)15-16/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyQHVTWKGAGKEAJV-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.55
Rot. Bonds3

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

3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 3857989) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID3857989
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(Cn2nc(C)c(C(=O)O)c2C)cc1
InChIInChI=1S/C14H16N2O2/c1-9-4-6-12(7-5-9)8-16-11(3)13(14(17)18)10(2)15-16/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyQHVTWKGAGKEAJV-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid (CID 3857989) is 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid is Cc1ccc(Cn2nc(C)c(C(=O)O)c2C)cc1.
What is the InChIKey of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is QHVTWKGAGKEAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-4-6-12(7-5-9)8-16-11(3)13(14(17)18)10(2)15-16/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid?
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 3857989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).