7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one

C20H19BrN2O — CID 155667527

IUPAC7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
SMILESCC1(C)C=C(c2ccc(Br)cc2)c2ccccc2N2CCC(=O)N21
InChIInChI=1S/C20H19BrN2O/c1-20(2)13-17(14-7-9-15(21)10-8-14)16-5-3-4-6-18(16)22-12-11-19(24)23(20)22/h3-10,13H,11-12H2,1-2H3
InChIKeyUTODYUPDBZWNJQ-UHFFFAOYSA-N
MW383.29 g/mol
LogP4.63
Rot. Bonds1

About 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one

7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one (PubChem CID 155667527) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one.

Molecular Properties

Compound Name7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
PubChem CID155667527
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC Name7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
SMILESCC1(C)C=C(c2ccc(Br)cc2)c2ccccc2N2CCC(=O)N21
InChIInChI=1S/C20H19BrN2O/c1-20(2)13-17(14-7-9-15(21)10-8-14)16-5-3-4-6-18(16)22-12-11-19(24)23(20)22/h3-10,13H,11-12H2,1-2H3
InChIKeyUTODYUPDBZWNJQ-UHFFFAOYSA-N
XLogP4.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
5-ethyl-5-methyl-7-phenyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one
CID 155667583
7-(4-ethylphenyl)spiro[1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepine-5,1'-cyclohexane]-3-one
CID 155667569
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
(5S,7R)-5,7-bis(4-bromophenyl)spiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,2'-indene]-1',3,3'-trione
CID 139202159
3a-methyl-4-morpholin-4-yl-2,3-dihydro-1H-pyrrolo[1,2-a]quinazolin-5-one
CID 110187652
6-(4-bromophenyl)-2-methyl-4,5-dihydropyridazin-3-one
CID 59232421
1-(2-bromophenyl)-2,2-dimethylpyrrolidin-3-one
CID 117016957
(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51972660

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one?
The IUPAC name of 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one (CID 155667527) is 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one.
What is the SMILES notation for 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one?
The canonical SMILES for 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one is CC1(C)C=C(c2ccc(Br)cc2)c2ccccc2N2CCC(=O)N21.
What is the InChIKey of 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one?
The InChIKey is UTODYUPDBZWNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-20(2)13-17(14-7-9-15(21)10-8-14)16-5-3-4-6-18(16)22-12-11-19(24)23(20)22/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one?
7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one has a molecular weight of 383.29 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-5,5-dimethyl-1,2-dihydropyrazolo[1,2-a][1,2]benzodiazepin-3-one is sourced from PubChem (CID 155667527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).