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

C21H17BrN2OS — CID 3121942

IUPAC5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccc(Br)cc2)Oc2ccccc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C21H17BrN2OS/c1-21(14-8-10-15(22)11-9-14)24-18(16-5-2-3-6-19(16)25-21)13-17(23-24)20-7-4-12-26-20/h2-12,18H,13H2,1H3
InChIKeySZRPHRMARURVQT-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.93
Rot. Bonds2

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

5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3121942) has the molecular formula C21H17BrN2OS and a molecular weight of 425.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3121942
Molecular FormulaC21H17BrN2OS
Molecular Weight425.35 g/mol
Exact Mass424.02
IUPAC Name5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccc(Br)cc2)Oc2ccccc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C21H17BrN2OS/c1-21(14-8-10-15(22)11-9-14)24-18(16-5-2-3-6-19(16)25-21)13-17(23-24)20-7-4-12-26-20/h2-12,18H,13H2,1H3
InChIKeySZRPHRMARURVQT-UHFFFAOYSA-N
XLogP5.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 4237728
(5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 7909431
(5S,10bR)-5-methyl-2,5-diphenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 98769083
(10bR)-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7741474
9-chloro-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 4248922
2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5095100
9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3131188
(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 124815307
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121992
2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3891006
(5R,10bR)-5-methyl-5-(4-nitrophenyl)-2-(4-phenylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 25358174
9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5158208

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 3121942) is 5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC1(c2ccc(Br)cc2)Oc2ccccc2C2CC(c3cccs3)=NN21.
What is the InChIKey of 5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is SZRPHRMARURVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2OS/c1-21(14-8-10-15(22)11-9-14)24-18(16-5-2-3-6-19(16)25-21)13-17(23-24)20-7-4-12-26-20/h2-12,18H,13H2,1H3.
What are the key properties of 5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 425.35 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3121942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).