4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C23H24N4O — CID 46996756

IUPAC4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESC=CCn1cc(CN2CC(=O)Nc3ccccc3C2c2ccccc2)c(C)n1
InChIInChI=1S/C23H24N4O/c1-3-13-27-15-19(17(2)25-27)14-26-16-22(28)24-21-12-8-7-11-20(21)23(26)18-9-5-4-6-10-18/h3-12,15,23H,1,13-14,16H2,2H3,(H,24,28)
InChIKeyIXDVMJLUYLVLSX-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.92
Rot. Bonds5

About 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 46996756) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID46996756
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESC=CCn1cc(CN2CC(=O)Nc3ccccc3C2c2ccccc2)c(C)n1
InChIInChI=1S/C23H24N4O/c1-3-13-27-15-19(17(2)25-27)14-26-16-22(28)24-21-12-8-7-11-20(21)23(26)18-9-5-4-6-10-18/h3-12,15,23H,1,13-14,16H2,2H3,(H,24,28)
InChIKeyIXDVMJLUYLVLSX-UHFFFAOYSA-N
XLogP3.92
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-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 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 46996756) is 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is C=CCn1cc(CN2CC(=O)Nc3ccccc3C2c2ccccc2)c(C)n1.
What is the InChIKey of 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is IXDVMJLUYLVLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-3-13-27-15-19(17(2)25-27)14-26-16-22(28)24-21-12-8-7-11-20(21)23(26)18-9-5-4-6-10-18/h3-12,15,23H,1,13-14,16H2,2H3,(H,24,28).
What are the key properties of 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 372.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 46996756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).