3-methyl-1-octylpyrazole-4-carboxylic acid

C13H22N2O2 — CID 14277915

IUPAC3-methyl-1-octylpyrazole-4-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)c(C)n1
InChIInChI=1S/C13H22N2O2/c1-3-4-5-6-7-8-9-15-10-12(13(16)17)11(2)14-15/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyQMPKHEKUXBNTRC-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.25
Rot. Bonds8

About 3-methyl-1-octylpyrazole-4-carboxylic acid

3-methyl-1-octylpyrazole-4-carboxylic acid (PubChem CID 14277915) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-methyl-1-octylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-octylpyrazole-4-carboxylic acid
PubChem CID14277915
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-methyl-1-octylpyrazole-4-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)c(C)n1
InChIInChI=1S/C13H22N2O2/c1-3-4-5-6-7-8-9-15-10-12(13(16)17)11(2)14-15/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyQMPKHEKUXBNTRC-UHFFFAOYSA-N
XLogP3.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxy-3-methylbutyl)-3-methylpyrazole-4-carboxylic acid
CID 103034249
N,3-dimethyl-N-pentyl-1-propylpyrazole-4-carboxamide
CID 72912379
3-methyl-1-propylpyrazole-4-carbonyl chloride
CID 15616731
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
5-oxo-2-pentylpyridazine-4-carboxylic acid
CID 67928483
1-but-2-enyl-3-methylpyrazole-4-carboxylic acid
CID 77042473
1-[2-(4-methoxyphenyl)ethyl]-3-methylpyrazole-4-carboxylic acid
CID 65446393
1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid
CID 19496514
3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid
CID 106705200
1-butyl-N-[(1-ethylcyclohexyl)methyl]-3-methylpyrazole-4-carboxamide
CID 155970098
1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114930567
1-(1,3-dimethylpyrazol-4-yl)decane-1,3-dione
CID 65197297

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-octylpyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-octylpyrazole-4-carboxylic acid (CID 14277915) is 3-methyl-1-octylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-octylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-octylpyrazole-4-carboxylic acid is CCCCCCCCn1cc(C(=O)O)c(C)n1.
What is the InChIKey of 3-methyl-1-octylpyrazole-4-carboxylic acid?
The InChIKey is QMPKHEKUXBNTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-4-5-6-7-8-9-15-10-12(13(16)17)11(2)14-15/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-octylpyrazole-4-carboxylic acid?
3-methyl-1-octylpyrazole-4-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-octylpyrazole-4-carboxylic acid is sourced from PubChem (CID 14277915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).