3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid

C14H16N2O2 — CID 82159419

IUPAC3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid
SMILESCc1ccccc1-n1nc(CCC(=O)O)cc1C
InChIInChI=1S/C14H16N2O2/c1-10-5-3-4-6-13(10)16-11(2)9-12(15-16)7-8-14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyJCSNUPXLMKDXAI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.51
Rot. Bonds4

About 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid

3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid (PubChem CID 82159419) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid
PubChem CID82159419
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid
SMILESCc1ccccc1-n1nc(CCC(=O)O)cc1C
InChIInChI=1S/C14H16N2O2/c1-10-5-3-4-6-13(10)16-11(2)9-12(15-16)7-8-14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyJCSNUPXLMKDXAI-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62409146
3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115068462
3-[5-amino-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115069456
3-(hydroxymethyl)-6-methyl-1-(2-methylphenyl)pyridazin-4-one
CID 82419602
3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
CID 82419815
3-bromo-5-methyl-1-(2-methylphenyl)pyrazole
CID 59022551
5-chloro-1-(2-methylphenyl)-3-propylpyrazole
CID 66022394
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate
CID 3896349
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)propanoic acid
CID 84724471
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
N,N,5-trimethyl-1-(2-methylphenyl)pyrazol-3-amine
CID 116817637

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid (CID 82159419) is 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid is Cc1ccccc1-n1nc(CCC(=O)O)cc1C.
What is the InChIKey of 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is JCSNUPXLMKDXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-5-3-4-6-13(10)16-11(2)9-12(15-16)7-8-14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid?
3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 82159419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).