1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone

C25H31N3O2 — CID 93230173

IUPAC1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCCCC3)[C@H](c3ccc(C)cc3C)C2)cc1
InChIInChI=1S/C25H31N3O2/c1-18-7-12-22(19(2)15-18)24-16-23(20-8-10-21(30-3)11-9-20)26-28(24)25(29)17-27-13-5-4-6-14-27/h7-12,15,24H,4-6,13-14,16-17H2,1-3H3/t24-/m0/s1
InChIKeyJRGGMVIFVCEDIC-DEOSSOPVSA-N
MW405.54 g/mol
LogP4.48
Rot. Bonds5

About 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone

1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (PubChem CID 93230173) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
PubChem CID93230173
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCCCC3)[C@H](c3ccc(C)cc3C)C2)cc1
InChIInChI=1S/C25H31N3O2/c1-18-7-12-22(19(2)15-18)24-16-23(20-8-10-21(30-3)11-9-20)26-28(24)25(29)17-27-13-5-4-6-14-27/h7-12,15,24H,4-6,13-14,16-17H2,1-3H3/t24-/m0/s1
InChIKeyJRGGMVIFVCEDIC-DEOSSOPVSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031635
1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2964804
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230185
1-[(3R)-5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93229459
1-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229431
2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 32700570
1-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93226712
1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029888
1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031642
1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93229069
1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93230209
2-[benzyl(methyl)amino]-1-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031640

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (CID 93230173) is 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is COc1ccc(C2=NN(C(=O)CN3CCCCC3)[C@H](c3ccc(C)cc3C)C2)cc1.
What is the InChIKey of 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The InChIKey is JRGGMVIFVCEDIC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18-7-12-22(19(2)15-18)24-16-23(20-8-10-21(30-3)11-9-20)26-28(24)25(29)17-27-13-5-4-6-14-27/h7-12,15,24H,4-6,13-14,16-17H2,1-3H3/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone has a molecular weight of 405.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 93230173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).