1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine

C30H35N3 — CID 3249432

IUPAC1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine
SMILESCCCCCCCC/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C30H35N3/c1-2-3-4-5-6-13-22-31-24-25-18-20-28(21-19-25)33-30(27-16-11-8-12-17-27)23-29(32-33)26-14-9-7-10-15-26/h7-12,14-21,24,30H,2-6,13,22-23H2,1H3/b31-24+
InChIKeyIDWFOMRWRJQNSK-QFMPWRQOSA-N
MW437.63 g/mol
LogP7.82
Rot. Bonds11

About 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine

1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine (PubChem CID 3249432) has the molecular formula C30H35N3 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine.

Molecular Properties

Compound Name1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine
PubChem CID3249432
Molecular FormulaC30H35N3
Molecular Weight437.63 g/mol
Exact Mass437.28
IUPAC Name1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine
SMILESCCCCCCCC/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C30H35N3/c1-2-3-4-5-6-13-22-31-24-25-18-20-28(21-19-25)33-30(27-16-11-8-12-17-27)23-29(32-33)26-14-9-7-10-15-26/h7-12,14-21,24,30H,2-6,13,22-23H2,1H3/b31-24+
InChIKeyIDWFOMRWRJQNSK-QFMPWRQOSA-N
XLogP7.82
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine?
The IUPAC name of 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine (CID 3249432) is 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine.
What is the SMILES notation for 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine?
The canonical SMILES for 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine is CCCCCCCC/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.
What is the InChIKey of 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine?
The InChIKey is IDWFOMRWRJQNSK-QFMPWRQOSA-N. The full InChI is InChI=1S/C30H35N3/c1-2-3-4-5-6-13-22-31-24-25-18-20-28(21-19-25)33-30(27-16-11-8-12-17-27)23-29(32-33)26-14-9-7-10-15-26/h7-12,14-21,24,30H,2-6,13,22-23H2,1H3/b31-24+.
What are the key properties of 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine?
1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine has a molecular weight of 437.63 g/mol, XLogP of 7.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-octylmethanimine is sourced from PubChem (CID 3249432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).