1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone

C25H31N3O2 — CID 129420976

IUPAC1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3cccc(C)c3)=NN2C(=O)CN2CCCC[C@H]2C)cc1
InChIInChI=1S/C25H31N3O2/c1-18-7-6-9-21(15-18)23-16-24(20-10-12-22(30-3)13-11-20)28(26-23)25(29)17-27-14-5-4-8-19(27)2/h6-7,9-13,15,19,24H,4-5,8,14,16-17H2,1-3H3/t19-,24+/m1/s1
InChIKeyIXQJZOXVNQLRDG-DVECYGJZSA-N
MW405.54 g/mol
LogP4.56
Rot. Bonds5

About 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone

1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone (PubChem CID 129420976) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
PubChem CID129420976
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3cccc(C)c3)=NN2C(=O)CN2CCCC[C@H]2C)cc1
InChIInChI=1S/C25H31N3O2/c1-18-7-6-9-21(15-18)23-16-24(20-10-12-22(30-3)13-11-20)28(26-23)25(29)17-27-14-5-4-8-19(27)2/h6-7,9-13,15,19,24H,4-5,8,14,16-17H2,1-3H3/t19-,24+/m1/s1
InChIKeyIXQJZOXVNQLRDG-DVECYGJZSA-N
XLogP4.56
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 129421111
1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844965
1-[(3S)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93227127
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229593
ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030377
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-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2964804
1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93229566
1-[2-[3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 42844861
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 32700570
1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93228822

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone (CID 129420976) is 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone is COc1ccc([C@@H]2CC(c3cccc(C)c3)=NN2C(=O)CN2CCCC[C@H]2C)cc1.
What is the InChIKey of 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is IXQJZOXVNQLRDG-DVECYGJZSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18-7-6-9-21(15-18)23-16-24(20-10-12-22(30-3)13-11-20)28(26-23)25(29)17-27-14-5-4-8-19(27)2/h6-7,9-13,15,19,24H,4-5,8,14,16-17H2,1-3H3/t19-,24+/m1/s1.
What are the key properties of 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone?
1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 405.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 129420976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).