6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one

C27H32N4O2 — CID 110230718

IUPAC6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccn(C)n2)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H32N4O2/c1-4-14-30-16-17-31(27(33)25-13-15-29(3)28-25)19-23(26(30)32)18-22-7-5-6-8-24(22)21-11-9-20(2)10-12-21/h5-13,15,23H,4,14,16-19H2,1-3H3
InChIKeyKKKDDRSANZRLHC-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.95
Rot. Bonds6

About 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one

6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one (PubChem CID 110230718) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
PubChem CID110230718
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ccn(C)n2)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C27H32N4O2/c1-4-14-30-16-17-31(27(33)25-13-15-29(3)28-25)19-23(26(30)32)18-22-7-5-6-8-24(22)21-11-9-20(2)10-12-21/h5-13,15,23H,4,14,16-19H2,1-3H3
InChIKeyKKKDDRSANZRLHC-UHFFFAOYSA-N
XLogP3.95
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one (CID 110230718) is 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ccn(C)n2)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O.
What is the InChIKey of 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one?
The InChIKey is KKKDDRSANZRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-4-14-30-16-17-31(27(33)25-13-15-29(3)28-25)19-23(26(30)32)18-22-7-5-6-8-24(22)21-11-9-20(2)10-12-21/h5-13,15,23H,4,14,16-19H2,1-3H3.
What are the key properties of 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one?
6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one has a molecular weight of 444.58 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 110230718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).