2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C18H17BrN2O — CID 5095100

IUPAC2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(C)Oc2ccccc2C2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C18H17BrN2O/c1-18(2)21-16(14-5-3-4-6-17(14)22-18)11-15(20-21)12-7-9-13(19)10-8-12/h3-10,16H,11H2,1-2H3
InChIKeyWMAKCSUVONRKJI-UHFFFAOYSA-N
MW357.25 g/mol
LogP4.73
Rot. Bonds1

About 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 5095100) has the molecular formula C18H17BrN2O and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID5095100
Molecular FormulaC18H17BrN2O
Molecular Weight357.25 g/mol
Exact Mass356.05
IUPAC Name2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(C)Oc2ccccc2C2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C18H17BrN2O/c1-18(2)21-16(14-5-3-4-6-17(14)22-18)11-15(20-21)12-7-9-13(19)10-8-12/h3-10,16H,11H2,1-2H3
InChIKeyWMAKCSUVONRKJI-UHFFFAOYSA-N
XLogP4.73
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3891006
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3497219
(10bR)-2-(4-bromophenyl)-4'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 8007627
(10bS)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392269
2-(4-bromophenyl)-5-hexyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 75539231
(5S,10bR)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indole]-2'-one
CID 175663530
(5S,10bR)-5-methyl-2,5-diphenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 98769083
1'-benzyl-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3745653
tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 175663526
2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3648151
(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 124815307

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 5095100) is 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC1(C)Oc2ccccc2C2CC(c3ccc(Br)cc3)=NN21.
What is the InChIKey of 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WMAKCSUVONRKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O/c1-18(2)21-16(14-5-3-4-6-17(14)22-18)11-15(20-21)12-7-9-13(19)10-8-12/h3-10,16H,11H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 357.25 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 5095100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).