1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride

C14H18ClN3O — CID 118024908

IUPAC1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride
SMILESCCC1(C#N)CCC(n2ncc(C(=O)Cl)c2C)CC1
InChIInChI=1S/C14H18ClN3O/c1-3-14(9-16)6-4-11(5-7-14)18-10(2)12(8-17-18)13(15)19/h8,11H,3-7H2,1-2H3
InChIKeyJAUDBNSZYQJFCP-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.61
Rot. Bonds3

About 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride

1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride (PubChem CID 118024908) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride
PubChem CID118024908
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride
SMILESCCC1(C#N)CCC(n2ncc(C(=O)Cl)c2C)CC1
InChIInChI=1S/C14H18ClN3O/c1-3-14(9-16)6-4-11(5-7-14)18-10(2)12(8-17-18)13(15)19/h8,11H,3-7H2,1-2H3
InChIKeyJAUDBNSZYQJFCP-UHFFFAOYSA-N
XLogP3.61
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride?
The IUPAC name of 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride (CID 118024908) is 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride?
The canonical SMILES for 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride is CCC1(C#N)CCC(n2ncc(C(=O)Cl)c2C)CC1.
What is the InChIKey of 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride?
The InChIKey is JAUDBNSZYQJFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-3-14(9-16)6-4-11(5-7-14)18-10(2)12(8-17-18)13(15)19/h8,11H,3-7H2,1-2H3.
What are the key properties of 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride?
1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride has a molecular weight of 279.77 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-4-ethylcyclohexyl)-5-methylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 118024908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).