9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C17H16Br2N2OS — CID 44726338

IUPAC9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)C1Oc2ccc(Br)cc2C2CC(c3ccc(Br)s3)=NN21
InChIInChI=1S/C17H16Br2N2OS/c1-9(2)17-21-13(11-7-10(18)3-4-14(11)22-17)8-12(20-21)15-5-6-16(19)23-15/h3-7,9,13,17H,8H2,1-2H3
InChIKeyTUMBXYBKWXKPAW-UHFFFAOYSA-N
MW456.20 g/mol
LogP5.80
Rot. Bonds2

About 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 44726338) has the molecular formula C17H16Br2N2OS and a molecular weight of 456.20 g/mol. Its IUPAC name is 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID44726338
Molecular FormulaC17H16Br2N2OS
Molecular Weight456.20 g/mol
Exact Mass453.94
IUPAC Name9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)C1Oc2ccc(Br)cc2C2CC(c3ccc(Br)s3)=NN21
InChIInChI=1S/C17H16Br2N2OS/c1-9(2)17-21-13(11-7-10(18)3-4-14(11)22-17)8-12(20-21)15-5-6-16(19)23-15/h3-7,9,13,17H,8H2,1-2H3
InChIKeyTUMBXYBKWXKPAW-UHFFFAOYSA-N
XLogP5.80
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.20
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387135
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CID 4156556
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CID 42496974
(5S,10bS)-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7108597
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CID 3122009
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CID 93232818
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9-bromo-5-pyridin-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5R,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 44726338) is 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)C1Oc2ccc(Br)cc2C2CC(c3ccc(Br)s3)=NN21.
What is the InChIKey of 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is TUMBXYBKWXKPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2OS/c1-9(2)17-21-13(11-7-10(18)3-4-14(11)22-17)8-12(20-21)15-5-6-16(19)23-15/h3-7,9,13,17H,8H2,1-2H3.
What are the key properties of 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 456.20 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 44726338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).