2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid

C12H17N3O2 — CID 106713025

IUPAC2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid
SMILESCC(C)(C#N)CCCCn1nccc1C(=O)O
InChIInChI=1S/C12H17N3O2/c1-12(2,9-13)6-3-4-8-15-10(11(16)17)5-7-14-15/h5,7H,3-4,6,8H2,1-2H3,(H,16,17)
InChIKeyQRWNWYBFGUTJNG-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.30
Rot. Bonds6

About 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid

2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid (PubChem CID 106713025) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid
PubChem CID106713025
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid
SMILESCC(C)(C#N)CCCCn1nccc1C(=O)O
InChIInChI=1S/C12H17N3O2/c1-12(2,9-13)6-3-4-8-15-10(11(16)17)5-7-14-15/h5,7H,3-4,6,8H2,1-2H3,(H,16,17)
InChIKeyQRWNWYBFGUTJNG-UHFFFAOYSA-N
XLogP2.30
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid?
The IUPAC name of 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid (CID 106713025) is 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid is CC(C)(C#N)CCCCn1nccc1C(=O)O.
What is the InChIKey of 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid?
The InChIKey is QRWNWYBFGUTJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,9-13)6-3-4-8-15-10(11(16)17)5-7-14-15/h5,7H,3-4,6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid?
2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 106713025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).