6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid

C11H17ClN2O2 — CID 106714172

IUPAC6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCn1cc(Cl)cn1)C(=O)O
InChIInChI=1S/C11H17ClN2O2/c1-11(2,10(15)16)5-3-4-6-14-8-9(12)7-13-14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyYBKJWQBJJRHZEQ-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.82
Rot. Bonds6

About 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid

6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid (PubChem CID 106714172) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid
PubChem CID106714172
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCn1cc(Cl)cn1)C(=O)O
InChIInChI=1S/C11H17ClN2O2/c1-11(2,10(15)16)5-3-4-6-14-8-9(12)7-13-14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyYBKJWQBJJRHZEQ-UHFFFAOYSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,2-dimethyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
CID 106714171
5-(4-chloropyrazol-1-yl)pentanoic acid
CID 61035108
N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19331985
6-(4-chloropyrazol-1-yl)-2-(cyclopropylamino)-2-methylhexan-1-ol
CID 64809657
5-(4-chloropyrazol-1-yl)-2-methyl-2-(propylamino)pentan-1-ol
CID 64811965
2-(4-chloropyrazol-1-yl)ethanol
CID 7172186
methyl 3-(4-chloropyrazol-1-yl)propanoate
CID 7017157
2-amino-5-(4-ethylpyrazol-1-yl)-2-methylpentanoic acid
CID 165495298
2-(4-chloropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19538607
3-(4-chloropyrazol-1-yl)-2,2-dimethylpropanehydrazide
CID 79631561
(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
CID 175283296
2-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283543

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid (CID 106714172) is 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid is CC(C)(CCCCn1cc(Cl)cn1)C(=O)O.
What is the InChIKey of 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid?
The InChIKey is YBKJWQBJJRHZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-11(2,10(15)16)5-3-4-6-14-8-9(12)7-13-14/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid?
6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid has a molecular weight of 244.72 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloropyrazol-1-yl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).