(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide

C15H22ClN3O2 — CID 103798440

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NC1CCCCC1CO
InChIInChI=1S/C15H22ClN3O2/c1-10-12(15(16)19(2)18-10)7-8-14(21)17-13-6-4-3-5-11(13)9-20/h7-8,11,13,20H,3-6,9H2,1-2H3,(H,17,21)/b8-7+
InChIKeyZASHFZXPFWTEBL-BQYQJAHWSA-N
MW311.81 g/mol
LogP2.06
Rot. Bonds4

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide (PubChem CID 103798440) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
PubChem CID103798440
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NC1CCCCC1CO
InChIInChI=1S/C15H22ClN3O2/c1-10-12(15(16)19(2)18-10)7-8-14(21)17-13-6-4-3-5-11(13)9-20/h7-8,11,13,20H,3-6,9H2,1-2H3,(H,17,21)/b8-7+
InChIKeyZASHFZXPFWTEBL-BQYQJAHWSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(trifluoromethyl)cyclohexyl]prop-2-enamide
CID 55534329
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
CID 104857603
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide
CID 24415749
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 26052884
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 26123518
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 29202770
(E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 30002320
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-cyclohexyloxypropyl)prop-2-enamide
CID 31720156
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32918780
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-methylpentyl)prop-2-enamide
CID 33076973
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 36839650
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-cycloheptylprop-2-enamide
CID 41970530

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide (CID 103798440) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)NC1CCCCC1CO.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide?
The InChIKey is ZASHFZXPFWTEBL-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-10-12(15(16)19(2)18-10)7-8-14(21)17-13-6-4-3-5-11(13)9-20/h7-8,11,13,20H,3-6,9H2,1-2H3,(H,17,21)/b8-7+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide has a molecular weight of 311.81 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 103798440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).