4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine

C26H33N3 — CID 91108891

IUPAC4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine
SMILESCCc1ccc(-c2ccn(Cc3cc(C4CCN(C)CC4)ccc3C)n2)c(C)c1
InChIInChI=1S/C26H33N3/c1-5-21-7-9-25(20(3)16-21)26-12-15-29(27-26)18-24-17-23(8-6-19(24)2)22-10-13-28(4)14-11-22/h6-9,12,15-17,22H,5,10-11,13-14,18H2,1-4H3
InChIKeyFXPJPUATTSKEHT-UHFFFAOYSA-N
MW387.57 g/mol
LogP5.59
Rot. Bonds5

About 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine

4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine (PubChem CID 91108891) has the molecular formula C26H33N3 and a molecular weight of 387.57 g/mol. Its IUPAC name is 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine
PubChem CID91108891
Molecular FormulaC26H33N3
Molecular Weight387.57 g/mol
Exact Mass387.27
IUPAC Name4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine
SMILESCCc1ccc(-c2ccn(Cc3cc(C4CCN(C)CC4)ccc3C)n2)c(C)c1
InChIInChI=1S/C26H33N3/c1-5-21-7-9-25(20(3)16-21)26-12-15-29(27-26)18-24-17-23(8-6-19(24)2)22-10-13-28(4)14-11-22/h6-9,12,15-17,22H,5,10-11,13-14,18H2,1-4H3
InChIKeyFXPJPUATTSKEHT-UHFFFAOYSA-N
XLogP5.59
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine?
The IUPAC name of 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine (CID 91108891) is 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine.
What is the SMILES notation for 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine?
The canonical SMILES for 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine is CCc1ccc(-c2ccn(Cc3cc(C4CCN(C)CC4)ccc3C)n2)c(C)c1.
What is the InChIKey of 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine?
The InChIKey is FXPJPUATTSKEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3/c1-5-21-7-9-25(20(3)16-21)26-12-15-29(27-26)18-24-17-23(8-6-19(24)2)22-10-13-28(4)14-11-22/h6-9,12,15-17,22H,5,10-11,13-14,18H2,1-4H3.
What are the key properties of 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine?
4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine has a molecular weight of 387.57 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(4-ethyl-2-methylphenyl)pyrazol-1-yl]methyl]-4-methylphenyl]-1-methylpiperidine is sourced from PubChem (CID 91108891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).