1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine

C22H33N3 — CID 22707889

IUPAC1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine
SMILESCCCCCCN1CCC(C)(c2cccc(-c3cn[nH]c3)c2)C(C)C1
InChIInChI=1S/C22H33N3/c1-4-5-6-7-12-25-13-11-22(3,18(2)17-25)21-10-8-9-19(14-21)20-15-23-24-16-20/h8-10,14-16,18H,4-7,11-13,17H2,1-3H3,(H,23,24)
InChIKeyKLYMRLPYQVHNQG-UHFFFAOYSA-N
MW339.53 g/mol
LogP5.26
Rot. Bonds7

About 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine

1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine (PubChem CID 22707889) has the molecular formula C22H33N3 and a molecular weight of 339.53 g/mol. Its IUPAC name is 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine
PubChem CID22707889
Molecular FormulaC22H33N3
Molecular Weight339.53 g/mol
Exact Mass339.27
IUPAC Name1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine
SMILESCCCCCCN1CCC(C)(c2cccc(-c3cn[nH]c3)c2)C(C)C1
InChIInChI=1S/C22H33N3/c1-4-5-6-7-12-25-13-11-22(3,18(2)17-25)21-10-8-9-19(14-21)20-15-23-24-16-20/h8-10,14-16,18H,4-7,11-13,17H2,1-3H3,(H,23,24)
InChIKeyKLYMRLPYQVHNQG-UHFFFAOYSA-N
XLogP5.26
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.53
LogP ≤ 55.26
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 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine?
The IUPAC name of 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine (CID 22707889) is 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine.
What is the SMILES notation for 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine?
The canonical SMILES for 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine is CCCCCCN1CCC(C)(c2cccc(-c3cn[nH]c3)c2)C(C)C1.
What is the InChIKey of 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine?
The InChIKey is KLYMRLPYQVHNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3/c1-4-5-6-7-12-25-13-11-22(3,18(2)17-25)21-10-8-9-19(14-21)20-15-23-24-16-20/h8-10,14-16,18H,4-7,11-13,17H2,1-3H3,(H,23,24).
What are the key properties of 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine?
1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine has a molecular weight of 339.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine is sourced from PubChem (CID 22707889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).