4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine

C28H37N3 — CID 123605932

IUPAC4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine
SMILESCCCCCCN1CCC(c2ccccc2)(c2cc(-c3ccc(CC)cc3)n[nH]2)CC1
InChIInChI=1S/C28H37N3/c1-3-5-6-10-19-31-20-17-28(18-21-31,25-11-8-7-9-12-25)27-22-26(29-30-27)24-15-13-23(4-2)14-16-24/h7-9,11-16,22H,3-6,10,17-21H2,1-2H3,(H,29,30)
InChIKeyKUJCNVWJRPPZKP-UHFFFAOYSA-N
MW415.63 g/mol
LogP6.60
Rot. Bonds9

About 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine

4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine (PubChem CID 123605932) has the molecular formula C28H37N3 and a molecular weight of 415.63 g/mol. Its IUPAC name is 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine.

Molecular Properties

Compound Name4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine
PubChem CID123605932
Molecular FormulaC28H37N3
Molecular Weight415.63 g/mol
Exact Mass415.30
IUPAC Name4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine
SMILESCCCCCCN1CCC(c2ccccc2)(c2cc(-c3ccc(CC)cc3)n[nH]2)CC1
InChIInChI=1S/C28H37N3/c1-3-5-6-10-19-31-20-17-28(18-21-31,25-11-8-7-9-12-25)27-22-26(29-30-27)24-15-13-23(4-2)14-16-24/h7-9,11-16,22H,3-6,10,17-21H2,1-2H3,(H,29,30)
InChIKeyKUJCNVWJRPPZKP-UHFFFAOYSA-N
XLogP6.60
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine?
The IUPAC name of 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine (CID 123605932) is 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine.
What is the SMILES notation for 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine?
The canonical SMILES for 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine is CCCCCCN1CCC(c2ccccc2)(c2cc(-c3ccc(CC)cc3)n[nH]2)CC1.
What is the InChIKey of 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine?
The InChIKey is KUJCNVWJRPPZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3/c1-3-5-6-10-19-31-20-17-28(18-21-31,25-11-8-7-9-12-25)27-22-26(29-30-27)24-15-13-23(4-2)14-16-24/h7-9,11-16,22H,3-6,10,17-21H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine?
4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine has a molecular weight of 415.63 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-1-hexyl-4-phenylpiperidine is sourced from PubChem (CID 123605932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).