1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone

C31H33N3O3 — CID 93228999

IUPAC1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C31H33N3O3/c1-22-7-9-25(10-8-22)27-19-28(26-11-12-29-30(18-26)37-21-36-29)34(32-27)31(35)20-33-15-13-24(14-16-33)17-23-5-3-2-4-6-23/h2-12,18,24,28H,13-17,19-21H2,1H3/t28-/m1/s1
InChIKeyGAWRFEOUEOMESI-MUUNZHRXSA-N
MW495.62 g/mol
LogP5.36
Rot. Bonds6

About 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone

1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone (PubChem CID 93228999) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
PubChem CID93228999
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C31H33N3O3/c1-22-7-9-25(10-8-22)27-19-28(26-11-12-29-30(18-26)37-21-36-29)34(32-27)31(35)20-33-15-13-24(14-16-33)17-23-5-3-2-4-6-23/h2-12,18,24,28H,13-17,19-21H2,1H3/t28-/m1/s1
InChIKeyGAWRFEOUEOMESI-MUUNZHRXSA-N
XLogP5.36
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93227310
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228961
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228423
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228959
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227914
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93227062
2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031319
2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031009
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230001
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230080

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone (CID 93228999) is 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone is Cc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone?
The InChIKey is GAWRFEOUEOMESI-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-22-7-9-25(10-8-22)27-19-28(26-11-12-29-30(18-26)37-21-36-29)34(32-27)31(35)20-33-15-13-24(14-16-33)17-23-5-3-2-4-6-23/h2-12,18,24,28H,13-17,19-21H2,1H3/t28-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone?
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone has a molecular weight of 495.62 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone is sourced from PubChem (CID 93228999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).