2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid

C17H22N2O2 — CID 106714171

IUPAC2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
SMILESCC(C)(CCCCn1cc(-c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C17H22N2O2/c1-17(2,16(20)21)10-6-7-11-19-13-15(12-18-19)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyQCSDICMQCGHQNG-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.83
Rot. Bonds7

About 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid

2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid (PubChem CID 106714171) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
PubChem CID106714171
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
SMILESCC(C)(CCCCn1cc(-c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C17H22N2O2/c1-17(2,16(20)21)10-6-7-11-19-13-15(12-18-19)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyQCSDICMQCGHQNG-UHFFFAOYSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic 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 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid?
The IUPAC name of 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid (CID 106714171) is 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid is CC(C)(CCCCn1cc(-c2ccccc2)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid?
The InChIKey is QCSDICMQCGHQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,16(20)21)10-6-7-11-19-13-15(12-18-19)14-8-4-3-5-9-14/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid?
2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid has a molecular weight of 286.38 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid is sourced from PubChem (CID 106714171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).