1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine

C21H22ClN3 — CID 10594113

IUPAC1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESClc1ccc(-c2cc(C3CCN(Cc4ccccc4)CC3)[nH]n2)cc1
InChIInChI=1S/C21H22ClN3/c22-19-8-6-17(7-9-19)20-14-21(24-23-20)18-10-12-25(13-11-18)15-16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H,23,24)
InChIKeyVCKOBAOVBZHUOW-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.11
Rot. Bonds4

About 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine

1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 10594113) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
PubChem CID10594113
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESClc1ccc(-c2cc(C3CCN(Cc4ccccc4)CC3)[nH]n2)cc1
InChIInChI=1S/C21H22ClN3/c22-19-8-6-17(7-9-19)20-14-21(24-23-20)18-10-12-25(13-11-18)15-16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H,23,24)
InChIKeyVCKOBAOVBZHUOW-UHFFFAOYSA-N
XLogP5.11
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine (CID 10594113) is 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine is Clc1ccc(-c2cc(C3CCN(Cc4ccccc4)CC3)[nH]n2)cc1.
What is the InChIKey of 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is VCKOBAOVBZHUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-19-8-6-17(7-9-19)20-14-21(24-23-20)18-10-12-25(13-11-18)15-16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H,23,24).
What are the key properties of 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine?
1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 351.88 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 10594113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).