1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine

C36H35ClN4 — CID 71252025

IUPAC1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine
SMILESClc1ccc(-c2cc(C3CCN(C4CN(C(c5ccccc5)c5ccccc5)C4)CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C36H35ClN4/c37-31-18-16-27(17-19-31)34-24-35(41(38-34)32-14-8-3-9-15-32)28-20-22-39(23-21-28)33-25-40(26-33)36(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-19,24,28,33,36H,20-23,25-26H2
InChIKeyZFNPWOIUOZGCKV-UHFFFAOYSA-N
MW559.16 g/mol
LogP7.85
Rot. Bonds7

About 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine

1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine (PubChem CID 71252025) has the molecular formula C36H35ClN4 and a molecular weight of 559.16 g/mol. Its IUPAC name is 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine
PubChem CID71252025
Molecular FormulaC36H35ClN4
Molecular Weight559.16 g/mol
Exact Mass558.26
IUPAC Name1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine
SMILESClc1ccc(-c2cc(C3CCN(C4CN(C(c5ccccc5)c5ccccc5)C4)CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C36H35ClN4/c37-31-18-16-27(17-19-31)34-24-35(41(38-34)32-14-8-3-9-15-32)28-20-22-39(23-21-28)33-25-40(26-33)36(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-19,24,28,33,36H,20-23,25-26H2
InChIKeyZFNPWOIUOZGCKV-UHFFFAOYSA-N
XLogP7.85
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.16
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine
CID 71252011
4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine
CID 54597102
1-(1-benzhydrylazetidin-3-yl)-4-fluoropiperidine
CID 21184137
1-(1-benzhydrylazetidin-3-yl)-4-methylpiperazine;ethane
CID 90779796
(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 129404690
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one
CID 30935960
4-(4-benzhydrylpiperazin-1-yl)-2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazine
CID 53333556
4-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidine
CID 71251956
[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561078
1-[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]piperidine-3-carboxamide
CID 60589023
1-(1-benzhydrylazetidin-3-yl)-4-methylsulfonylpiperazine
CID 21183788
2-[3-(4-fluorophenyl)-5-[1-[(2R)-2-methoxy-2-phenylethyl]piperidin-4-yl]pyrazol-1-yl]pyrimidine
CID 54597176

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine?
The IUPAC name of 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine (CID 71252025) is 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine.
What is the SMILES notation for 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine?
The canonical SMILES for 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine is Clc1ccc(-c2cc(C3CCN(C4CN(C(c5ccccc5)c5ccccc5)C4)CC3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine?
The InChIKey is ZFNPWOIUOZGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4/c37-31-18-16-27(17-19-31)34-24-35(41(38-34)32-14-8-3-9-15-32)28-20-22-39(23-21-28)33-25-40(26-33)36(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-19,24,28,33,36H,20-23,25-26H2.
What are the key properties of 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine?
1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine has a molecular weight of 559.16 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydrylazetidin-3-yl)-4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]piperidine is sourced from PubChem (CID 71252025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).