4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine

C28H28ClN3 — CID 54597102

IUPAC4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine
SMILESClc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H28ClN3/c29-25-13-11-23(12-14-25)27-21-28(32(30-27)26-9-5-2-6-10-26)24-16-19-31(20-17-24)18-15-22-7-3-1-4-8-22/h1-14,21,24H,15-20H2
InChIKeyKQPNDSWMZNBCPQ-UHFFFAOYSA-N
MW442.01 g/mol
LogP6.61
Rot. Bonds6

About 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine

4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine (PubChem CID 54597102) has the molecular formula C28H28ClN3 and a molecular weight of 442.01 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine
PubChem CID54597102
Molecular FormulaC28H28ClN3
Molecular Weight442.01 g/mol
Exact Mass441.20
IUPAC Name4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine
SMILESClc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C28H28ClN3/c29-25-13-11-23(12-14-25)27-21-28(32(30-27)26-9-5-2-6-10-26)24-16-19-31(20-17-24)18-15-22-7-3-1-4-8-22/h1-14,21,24H,15-20H2
InChIKeyKQPNDSWMZNBCPQ-UHFFFAOYSA-N
XLogP6.61
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.01
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine?
The IUPAC name of 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine (CID 54597102) is 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine is Clc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine?
The InChIKey is KQPNDSWMZNBCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3/c29-25-13-11-23(12-14-25)27-21-28(32(30-27)26-9-5-2-6-10-26)24-16-19-31(20-17-24)18-15-22-7-3-1-4-8-22/h1-14,21,24H,15-20H2.
What are the key properties of 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine?
4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine has a molecular weight of 442.01 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-1-(2-phenylethyl)piperidine is sourced from PubChem (CID 54597102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).