2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine

C21H22ClN3 — CID 67792169

IUPAC2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine
SMILESClc1ccccc1-c1cc(N2CCCCC2Cc2ccccc2)n[nH]1
InChIInChI=1S/C21H22ClN3/c22-19-12-5-4-11-18(19)20-15-21(24-23-20)25-13-7-6-10-17(25)14-16-8-2-1-3-9-16/h1-5,8-9,11-12,15,17H,6-7,10,13-14H2,(H,23,24)
InChIKeyNMBHBWOSMFKEMZ-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.33
Rot. Bonds4

About 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine

2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine (PubChem CID 67792169) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine.

Molecular Properties

Compound Name2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine
PubChem CID67792169
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine
SMILESClc1ccccc1-c1cc(N2CCCCC2Cc2ccccc2)n[nH]1
InChIInChI=1S/C21H22ClN3/c22-19-12-5-4-11-18(19)20-15-21(24-23-20)25-13-7-6-10-17(25)14-16-8-2-1-3-9-16/h1-5,8-9,11-12,15,17H,6-7,10,13-14H2,(H,23,24)
InChIKeyNMBHBWOSMFKEMZ-UHFFFAOYSA-N
XLogP5.33
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 ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine?
The IUPAC name of 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine (CID 67792169) is 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine.
What is the SMILES notation for 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine?
The canonical SMILES for 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine is Clc1ccccc1-c1cc(N2CCCCC2Cc2ccccc2)n[nH]1.
What is the InChIKey of 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine?
The InChIKey is NMBHBWOSMFKEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-19-12-5-4-11-18(19)20-15-21(24-23-20)25-13-7-6-10-17(25)14-16-8-2-1-3-9-16/h1-5,8-9,11-12,15,17H,6-7,10,13-14H2,(H,23,24).
What are the key properties of 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine?
2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine has a molecular weight of 351.88 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]piperidine is sourced from PubChem (CID 67792169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).