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

C29H29ClFN3O — CID 46029798

IUPAC2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl
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
InChIKeyMXNWRKTXGMLPEI-UHFFFAOYSA-N
MW490.02 g/mol
LogP6.11
Rot. Bonds6

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

2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46029798) has the molecular formula C29H29ClFN3O and a molecular weight of 490.02 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46029798
Molecular FormulaC29H29ClFN3O
Molecular Weight490.02 g/mol
Exact Mass489.20
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl
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
InChIKeyMXNWRKTXGMLPEI-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 46029798) is 2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is MXNWRKTXGMLPEI-UHFFFAOYSA-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.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[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-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46029798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).