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

C21H23BrN2O — CID 3891006

IUPAC2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)(C)C1(C)Oc2ccccc2C2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C21H23BrN2O/c1-20(2,3)21(4)24-18(16-7-5-6-8-19(16)25-21)13-17(23-24)14-9-11-15(22)12-10-14/h5-12,18H,13H2,1-4H3
InChIKeyPDVVDLCNLUQEPZ-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.75
Rot. Bonds1

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

2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3891006) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3891006
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)(C)C1(C)Oc2ccccc2C2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C21H23BrN2O/c1-20(2,3)21(4)24-18(16-7-5-6-8-19(16)25-21)13-17(23-24)14-9-11-15(22)12-10-14/h5-12,18H,13H2,1-4H3
InChIKeyPDVVDLCNLUQEPZ-UHFFFAOYSA-N
XLogP5.75
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5095100
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
tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 175663526
(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
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
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-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 3891006) is 2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC(C)(C)C1(C)Oc2ccccc2C2CC(c3ccc(Br)cc3)=NN21.
What is the InChIKey of 2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is PDVVDLCNLUQEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O/c1-20(2,3)21(4)24-18(16-7-5-6-8-19(16)25-21)13-17(23-24)14-9-11-15(22)12-10-14/h5-12,18H,13H2,1-4H3.
What are the key properties of 2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 399.33 g/mol, XLogP of 5.75, 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-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3891006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).