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

C31H33N3O4 — CID 93227310

IUPAC1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C31H33N3O4/c1-36-26-10-7-24(8-11-26)27-19-28(25-9-12-29-30(18-25)38-21-37-29)34(32-27)31(35)20-33-15-13-23(14-16-33)17-22-5-3-2-4-6-22/h2-12,18,23,28H,13-17,19-21H2,1H3/t28-/m1/s1
InChIKeyMCIFHZDYXXQRBS-MUUNZHRXSA-N
MW511.62 g/mol
LogP5.06
Rot. Bonds7

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

1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone (PubChem CID 93227310) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
PubChem CID93227310
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C31H33N3O4/c1-36-26-10-7-24(8-11-26)27-19-28(25-9-12-29-30(18-25)38-21-37-29)34(32-27)31(35)20-33-15-13-23(14-16-33)17-22-5-3-2-4-6-22/h2-12,18,23,28H,13-17,19-21H2,1H3/t28-/m1/s1
InChIKeyMCIFHZDYXXQRBS-MUUNZHRXSA-N
XLogP5.06
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93228999
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227012
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
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228959
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230080
2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 41131402
2-(4-benzylpiperidin-1-yl)-1-[(3S)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93227133
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-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031319

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone (CID 93227310) is 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone is COc1ccc(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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone?
The InChIKey is MCIFHZDYXXQRBS-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-36-26-10-7-24(8-11-26)27-19-28(25-9-12-29-30(18-25)38-21-37-29)34(32-27)31(35)20-33-15-13-23(14-16-33)17-22-5-3-2-4-6-22/h2-12,18,23,28H,13-17,19-21H2,1H3/t28-/m1/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone?
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone has a molecular weight of 511.62 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone is sourced from PubChem (CID 93227310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).