2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C26H31N3O2 — CID 42844845

IUPAC2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESC=CCN(CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1OC)C1CCCC1
InChIInChI=1S/C26H31N3O2/c1-3-17-28(21-13-7-8-14-21)19-26(30)29-24(22-15-9-10-16-25(22)31-2)18-23(27-29)20-11-5-4-6-12-20/h3-6,9-12,15-16,21,24H,1,7-8,13-14,17-19H2,2H3
InChIKeyLWQUXHWHQTYCPJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.80
Rot. Bonds8

About 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42844845) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID42844845
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESC=CCN(CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1OC)C1CCCC1
InChIInChI=1S/C26H31N3O2/c1-3-17-28(21-13-7-8-14-21)19-26(30)29-24(22-15-9-10-16-25(22)31-2)18-23(27-29)20-11-5-4-6-12-20/h3-6,9-12,15-16,21,24H,1,7-8,13-14,17-19H2,2H3
InChIKeyLWQUXHWHQTYCPJ-UHFFFAOYSA-N
XLogP4.80
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-chlorophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[cyclopentyl(prop-2-enyl)amino]ethanone
CID 46030406
2-(4-ethylpiperazin-1-yl)-1-[(3R)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93229733
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
1-[(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93229757
1-[5-(4-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844570
N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93131186
5-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1157080
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93130504
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286822
2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42845206
N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 93130368
1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93132902

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 42844845) is 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is C=CCN(CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1OC)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LWQUXHWHQTYCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-3-17-28(21-13-7-8-14-21)19-26(30)29-24(22-15-9-10-16-25(22)31-2)18-23(27-29)20-11-5-4-6-12-20/h3-6,9-12,15-16,21,24H,1,7-8,13-14,17-19H2,2H3.
What are the key properties of 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 417.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(prop-2-enyl)amino]-1-[3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42844845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).