(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide

C16H24ClN3O — CID 32918780

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N(C)C1CCC(C)CC1
InChIInChI=1S/C16H24ClN3O/c1-11-5-7-13(8-6-11)19(3)15(21)10-9-14-12(2)18-20(4)16(14)17/h9-11,13H,5-8H2,1-4H3/b10-9+
InChIKeyGQOJKQCVSOPJRT-MDZDMXLPSA-N
MW309.84 g/mol
LogP3.43
Rot. Bonds3

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide (PubChem CID 32918780) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
PubChem CID32918780
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N(C)C1CCC(C)CC1
InChIInChI=1S/C16H24ClN3O/c1-11-5-7-13(8-6-11)19(3)15(21)10-9-14-12(2)18-20(4)16(14)17/h9-11,13H,5-8H2,1-4H3/b10-9+
InChIKeyGQOJKQCVSOPJRT-MDZDMXLPSA-N
XLogP3.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide (CID 32918780) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)N(C)C1CCC(C)CC1.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide?
The InChIKey is GQOJKQCVSOPJRT-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-11-5-7-13(8-6-11)19(3)15(21)10-9-14-12(2)18-20(4)16(14)17/h9-11,13H,5-8H2,1-4H3/b10-9+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide has a molecular weight of 309.84 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 32918780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).