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

C21H28ClN3 — CID 10760813

IUPAC4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine
SMILESClc1ccc(-c2cc(C3CCN(CC4CCCCC4)CC3)[nH]n2)cc1
InChIInChI=1S/C21H28ClN3/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/h6-9,14,16,18H,1-5,10-13,15H2,(H,23,24)
InChIKeyGTMVYXIUBGBXAW-UHFFFAOYSA-N
MW357.93 g/mol
LogP5.49
Rot. Bonds4

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

4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine (PubChem CID 10760813) has the molecular formula C21H28ClN3 and a molecular weight of 357.93 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine
PubChem CID10760813
Molecular FormulaC21H28ClN3
Molecular Weight357.93 g/mol
Exact Mass357.20
IUPAC Name4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine
SMILESClc1ccc(-c2cc(C3CCN(CC4CCCCC4)CC3)[nH]n2)cc1
InChIInChI=1S/C21H28ClN3/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/h6-9,14,16,18H,1-5,10-13,15H2,(H,23,24)
InChIKeyGTMVYXIUBGBXAW-UHFFFAOYSA-N
XLogP5.49
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.93
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine?
The IUPAC name of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine (CID 10760813) is 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine is Clc1ccc(-c2cc(C3CCN(CC4CCCCC4)CC3)[nH]n2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine?
The InChIKey is GTMVYXIUBGBXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3/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/h6-9,14,16,18H,1-5,10-13,15H2,(H,23,24).
What are the key properties of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine?
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine has a molecular weight of 357.93 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(cyclohexylmethyl)piperidine is sourced from PubChem (CID 10760813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).