1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride

C11H15ClN2O — CID 83814232

IUPAC1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride
SMILESCc1nn(C2CCCCC2)cc1C(=O)Cl
InChIInChI=1S/C11H15ClN2O/c1-8-10(11(12)15)7-14(13-8)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3
InChIKeyUPUXFMAGVMISKW-UHFFFAOYSA-N
MW226.71 g/mol
LogP3.08
Rot. Bonds2

About 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride

1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride (PubChem CID 83814232) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride
PubChem CID83814232
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride
SMILESCc1nn(C2CCCCC2)cc1C(=O)Cl
InChIInChI=1S/C11H15ClN2O/c1-8-10(11(12)15)7-14(13-8)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3
InChIKeyUPUXFMAGVMISKW-UHFFFAOYSA-N
XLogP3.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-cyclobutyl-3-methylpyrazol-4-yl)acetic acid
CID 112712810
3-methyl-1-[(3S)-piperidin-3-yl]pyrazole-4-carboxylic acid
CID 124510052
1-cyclohexyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid
CID 61272403
3-tert-butyl-1-cyclohexylpyrazole-4-carboxylic acid
CID 61270272
1-(1-cyclobutyl-3-methylpyrazol-4-yl)propan-2-one
CID 112712664
1-cyclohexylpyrazole-4-carbonyl chloride
CID 83814222
ethyl 3-amino-1-cyclopentylpyrazole-4-carboxylate
CID 23113343
1-cyclobutyl-N-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-methylpyrazole-4-carboxamide
CID 166301157
(3-amino-1-cyclopentylpyrazol-4-yl)-piperidin-1-ylmethanone
CID 146680609
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
2-(1-cyclopentyl-3-methylpyrazol-4-yl)ethanamine
CID 83878558
1-cyclopentyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carboxylic acid
CID 61264746

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride?
The IUPAC name of 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride (CID 83814232) is 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride?
The canonical SMILES for 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride is Cc1nn(C2CCCCC2)cc1C(=O)Cl.
What is the InChIKey of 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride?
The InChIKey is UPUXFMAGVMISKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-8-10(11(12)15)7-14(13-8)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3.
What are the key properties of 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride?
1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride has a molecular weight of 226.71 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 83814232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).