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

C29H30ClN3O — CID 93228447

IUPAC2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C29H30ClN3O/c30-26-14-8-7-13-25(26)28-20-27(24-11-5-2-6-12-24)31-33(28)29(34)21-32-17-15-23(16-18-32)19-22-9-3-1-4-10-22/h1-14,23,28H,15-21H2/t28-/m1/s1
InChIKeyKHQZFYCXLCBBJK-MUUNZHRXSA-N
MW472.03 g/mol
LogP5.97
Rot. Bonds6

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

2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228447) has the molecular formula C29H30ClN3O and a molecular weight of 472.03 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93228447
Molecular FormulaC29H30ClN3O
Molecular Weight472.03 g/mol
Exact Mass471.21
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C29H30ClN3O/c30-26-14-8-7-13-25(26)28-20-27(24-11-5-2-6-12-24)31-33(28)29(34)21-32-17-15-23(16-18-32)19-22-9-3-1-4-10-22/h1-14,23,28H,15-21H2/t28-/m1/s1
InChIKeyKHQZFYCXLCBBJK-MUUNZHRXSA-N
XLogP5.97
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029798
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226529
1-[(3S)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228432
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-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228562
2-(4-benzylpiperidin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226660
2-(4-benzylpiperidin-1-yl)-1-[5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029864
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-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227012
1-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030804
1-[(3S)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228456
1-[(3R)-3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228457

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 93228447) is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1Cl.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KHQZFYCXLCBBJK-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H30ClN3O/c30-26-14-8-7-13-25(26)28-20-27(24-11-5-2-6-12-24)31-33(28)29(34)21-32-17-15-23(16-18-32)19-22-9-3-1-4-10-22/h1-14,23,28H,15-21H2/t28-/m1/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 472.03 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).