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

C21H22ClN3 — CID 10617946

IUPAC1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESClc1ccc(-c2cc(C3CCCN(Cc4ccccc4)C3)[nH]n2)cc1
InChIInChI=1S/C21H22ClN3/c22-19-10-8-17(9-11-19)20-13-21(24-23-20)18-7-4-12-25(15-18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H,23,24)
InChIKeyRKWDQZZKDQAENU-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.11
Rot. Bonds4

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

1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 10617946) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
PubChem CID10617946
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
SMILESClc1ccc(-c2cc(C3CCCN(Cc4ccccc4)C3)[nH]n2)cc1
InChIInChI=1S/C21H22ClN3/c22-19-10-8-17(9-11-19)20-13-21(24-23-20)18-7-4-12-25(15-18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H,23,24)
InChIKeyRKWDQZZKDQAENU-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-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of 1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine (CID 10617946) is 1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for 1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for 1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine is Clc1ccc(-c2cc(C3CCCN(Cc4ccccc4)C3)[nH]n2)cc1.
What is the InChIKey of 1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is RKWDQZZKDQAENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-19-10-8-17(9-11-19)20-13-21(24-23-20)18-7-4-12-25(15-18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,18H,4,7,12,14-15H2,(H,23,24).
What are the key properties of 1-benzyl-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine?
1-benzyl-3-[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-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 10617946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).