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

C13H14N2O2 — CID 63274913

IUPAC3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1cccc(Cn2cc(C(=O)O)c(C)n2)c1
InChIInChI=1S/C13H14N2O2/c1-9-4-3-5-11(6-9)7-15-8-12(13(16)17)10(2)14-15/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyQVPPOOUTHQWDSM-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.25
Rot. Bonds3

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

3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 63274913) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID63274913
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1cccc(Cn2cc(C(=O)O)c(C)n2)c1
InChIInChI=1S/C13H14N2O2/c1-9-4-3-5-11(6-9)7-15-8-12(13(16)17)10(2)14-15/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyQVPPOOUTHQWDSM-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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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114930567
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid
CID 159632492
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 63276661
1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19498274
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 171854591
3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637
4-bromo-3-iodo-1-[(3-methylphenyl)methyl]pyrazole
CID 79784801

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid (CID 63274913) is 3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid is Cc1cccc(Cn2cc(C(=O)O)c(C)n2)c1.
What is the InChIKey of 3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is QVPPOOUTHQWDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-4-3-5-11(6-9)7-15-8-12(13(16)17)10(2)14-15/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid?
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-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 3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 63274913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).