3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride

C17H27ClN2O — CID 143116680

IUPAC3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride
SMILESCCCCc1c(CCC(=O)Cl)nn(C2CCCCC2)c1C
InChIInChI=1S/C17H27ClN2O/c1-3-4-10-15-13(2)20(14-8-6-5-7-9-14)19-16(15)11-12-17(18)21/h14H,3-12H2,1-2H3
InChIKeyJYPLXQGRXANFDP-UHFFFAOYSA-N
MW310.87 g/mol
LogP4.74
Rot. Bonds7

About 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride

3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride (PubChem CID 143116680) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride
PubChem CID143116680
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride
SMILESCCCCc1c(CCC(=O)Cl)nn(C2CCCCC2)c1C
InChIInChI=1S/C17H27ClN2O/c1-3-4-10-15-13(2)20(14-8-6-5-7-9-14)19-16(15)11-12-17(18)21/h14H,3-12H2,1-2H3
InChIKeyJYPLXQGRXANFDP-UHFFFAOYSA-N
XLogP4.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride?
The IUPAC name of 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride (CID 143116680) is 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride.
What is the SMILES notation for 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride?
The canonical SMILES for 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride is CCCCc1c(CCC(=O)Cl)nn(C2CCCCC2)c1C.
What is the InChIKey of 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride?
The InChIKey is JYPLXQGRXANFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-3-4-10-15-13(2)20(14-8-6-5-7-9-14)19-16(15)11-12-17(18)21/h14H,3-12H2,1-2H3.
What are the key properties of 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride?
3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride has a molecular weight of 310.87 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-1-cyclohexyl-5-methylpyrazol-3-yl)propanoyl chloride is sourced from PubChem (CID 143116680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).