(1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide

C18H21N3O — CID 30101763

IUPAC(1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1ccc(-n2cccn2)cc1)[C@@H]1CC=CCC1
InChIInChI=1S/C18H21N3O/c22-18(16-5-2-1-3-6-16)19-13-11-15-7-9-17(10-8-15)21-14-4-12-20-21/h1-2,4,7-10,12,14,16H,3,5-6,11,13H2,(H,19,22)/t16-/m1/s1
InChIKeyJSLRXOVHKANLHQ-MRXNPFEDSA-N
MW295.39 g/mol
LogP2.89
Rot. Bonds5

About (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 30101763) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID30101763
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCc1ccc(-n2cccn2)cc1)[C@@H]1CC=CCC1
InChIInChI=1S/C18H21N3O/c22-18(16-5-2-1-3-6-16)19-13-11-15-7-9-17(10-8-15)21-14-4-12-20-21/h1-2,4,7-10,12,14,16H,3,5-6,11,13H2,(H,19,22)/t16-/m1/s1
InChIKeyJSLRXOVHKANLHQ-MRXNPFEDSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 43045641
(4-pyrazol-1-ylphenyl)methyl cyclohex-3-ene-1-carboxylate
CID 60607313
trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125153839
1-(2-hydroxycyclohexyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 110933218
1-(4-ethylphenyl)-5-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 134036092
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 41412986
1-(4-fluorophenyl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 46521389
3-hydroxy-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-1-carboxamide
CID 110895552
1-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 96569194
1-(3-chlorophenyl)-5-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 43058932
N-[(4-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 119290427
2-(2-chlorophenyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]acetamide
CID 30525810

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide (CID 30101763) is (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCCc1ccc(-n2cccn2)cc1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is JSLRXOVHKANLHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O/c22-18(16-5-2-1-3-6-16)19-13-11-15-7-9-17(10-8-15)21-14-4-12-20-21/h1-2,4,7-10,12,14,16H,3,5-6,11,13H2,(H,19,22)/t16-/m1/s1.
What are the key properties of (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 295.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 30101763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).