5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one

C21H22N2O — CID 155667583

IUPAC5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
SMILESCCC1(C)C=C(c2ccccc2)c2ccccc2N2CCC(=O)N21
InChIInChI=1S/C21H22N2O/c1-3-21(2)15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22-14-13-20(24)23(21)22/h4-12,15H,3,13-14H2,1-2H3
InChIKeyBRRUFCCCGJYRBO-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.25
Rot. Bonds2

About 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one

5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one (PubChem CID 155667583) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one.

Molecular Properties

Compound Name5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
PubChem CID155667583
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
SMILESCCC1(C)C=C(c2ccccc2)c2ccccc2N2CCC(=O)N21
InChIInChI=1S/C21H22N2O/c1-3-21(2)15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22-14-13-20(24)23(21)22/h4-12,15H,3,13-14H2,1-2H3
InChIKeyBRRUFCCCGJYRBO-UHFFFAOYSA-N
XLogP4.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
CID 155667527
7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one
CID 155667569
5,5,10-trimethyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
CID 155667553
9-fluoro-5,5-dimethyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
CID 155667570
9-chloro-5,5-dimethyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
CID 155667532
1-(4-oxo-2,3-dihydroquinolin-1-yl)-2,3-dihydroquinolin-4-one
CID 66967300
1-[2-(5-amino-1-methylpyrazol-4-yl)phenyl]-2-methylpyrazolidin-3-one
CID 117431171
10,10-dimethyl-8-phenyl-11,15-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,8-tetraen-12-one
CID 175851298
(15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone
CID 139043391
1-ethyl-3-phenyl-1-propylindene
CID 176714898
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
(2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione
CID 76967930

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one?
The IUPAC name of 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one (CID 155667583) is 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one.
What is the SMILES notation for 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one?
The canonical SMILES for 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one is CCC1(C)C=C(c2ccccc2)c2ccccc2N2CCC(=O)N21.
What is the InChIKey of 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one?
The InChIKey is BRRUFCCCGJYRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-3-21(2)15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22-14-13-20(24)23(21)22/h4-12,15H,3,13-14H2,1-2H3.
What are the key properties of 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one?
5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one has a molecular weight of 318.42 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one is sourced from PubChem (CID 155667583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).