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

C29H29ClFN3O — CID 93226529

IUPAC2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C29H29ClFN3O/c30-26-9-5-4-8-25(26)28-19-27(23-10-12-24(31)13-11-23)32-34(28)29(35)20-33-16-14-22(15-17-33)18-21-6-2-1-3-7-21/h1-13,22,28H,14-20H2/t28-/m1/s1
InChIKeyMXNWRKTXGMLPEI-MUUNZHRXSA-N
MW490.02 g/mol
LogP6.11
Rot. Bonds6

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

2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93226529) has the molecular formula C29H29ClFN3O and a molecular weight of 490.02 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93226529
Molecular FormulaC29H29ClFN3O
Molecular Weight490.02 g/mol
Exact Mass489.20
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1Cl
InChIInChI=1S/C29H29ClFN3O/c30-26-9-5-4-8-25(26)28-19-27(23-10-12-24(31)13-11-23)32-34(28)29(35)20-33-16-14-22(15-17-33)18-21-6-2-1-3-7-21/h1-13,22,28H,14-20H2/t28-/m1/s1
InChIKeyMXNWRKTXGMLPEI-MUUNZHRXSA-N
XLogP6.11
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 56.11
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-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228447
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-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228562
1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 46030342
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227012
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)-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
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228423

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93226529) is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1Cl.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is MXNWRKTXGMLPEI-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29ClFN3O/c30-26-9-5-4-8-25(26)28-19-27(23-10-12-24(31)13-11-23)32-34(28)29(35)20-33-16-14-22(15-17-33)18-21-6-2-1-3-7-21/h1-13,22,28H,14-20H2/t28-/m1/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 490.02 g/mol, XLogP of 6.11, 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-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93226529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).