5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine

C29H31N3O — CID 174513197

IUPAC5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine
SMILES[H]/N=C(\CCc1ccccc1)CC(C)Cn1cc(-c2ccccc2)c(OCc2ccccc2)n1
InChIInChI=1S/C29H31N3O/c1-23(19-27(30)18-17-24-11-5-2-6-12-24)20-32-21-28(26-15-9-4-10-16-26)29(31-32)33-22-25-13-7-3-8-14-25/h2-16,21,23,30H,17-20,22H2,1H3/b30-27+
InChIKeyAUPVVBYXHSYCSJ-KDJFERLWSA-N
MW437.59 g/mol
LogP6.81
Rot. Bonds11

About 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine

5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine (PubChem CID 174513197) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine.

Molecular Properties

Compound Name5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine
PubChem CID174513197
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine
SMILES[H]/N=C(\CCc1ccccc1)CC(C)Cn1cc(-c2ccccc2)c(OCc2ccccc2)n1
InChIInChI=1S/C29H31N3O/c1-23(19-27(30)18-17-24-11-5-2-6-12-24)20-32-21-28(26-15-9-4-10-16-26)29(31-32)33-22-25-13-7-3-8-14-25/h2-16,21,23,30H,17-20,22H2,1H3/b30-27+
InChIKeyAUPVVBYXHSYCSJ-KDJFERLWSA-N
XLogP6.81
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine?
The IUPAC name of 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine (CID 174513197) is 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine.
What is the SMILES notation for 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine?
The canonical SMILES for 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine is [H]/N=C(\CCc1ccccc1)CC(C)Cn1cc(-c2ccccc2)c(OCc2ccccc2)n1.
What is the InChIKey of 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine?
The InChIKey is AUPVVBYXHSYCSJ-KDJFERLWSA-N. The full InChI is InChI=1S/C29H31N3O/c1-23(19-27(30)18-17-24-11-5-2-6-12-24)20-32-21-28(26-15-9-4-10-16-26)29(31-32)33-22-25-13-7-3-8-14-25/h2-16,21,23,30H,17-20,22H2,1H3/b30-27+.
What are the key properties of 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine?
5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine has a molecular weight of 437.59 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-phenyl-6-(4-phenyl-3-phenylmethoxypyrazol-1-yl)hexan-3-imine is sourced from PubChem (CID 174513197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).