(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H15BrN2OS — CID 42399313

IUPAC(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccs2)cc1
InChIInChI=1S/C20H15BrN2OS/c21-14-9-7-13(8-10-14)16-12-17-15-4-1-2-5-18(15)24-20(23(17)22-16)19-6-3-11-25-19/h1-11,17,20H,12H2/t17-,20-/m1/s1
InChIKeyTWHVATIBINPVNU-YLJYHZDGSA-N
MW411.32 g/mol
LogP5.75
Rot. Bonds2

About (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42399313) has the molecular formula C20H15BrN2OS and a molecular weight of 411.32 g/mol. Its IUPAC name is (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID42399313
Molecular FormulaC20H15BrN2OS
Molecular Weight411.32 g/mol
Exact Mass410.01
IUPAC Name(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccs2)cc1
InChIInChI=1S/C20H15BrN2OS/c21-14-9-7-13(8-10-14)16-12-17-15-4-1-2-5-18(15)24-20(23(17)22-16)19-6-3-11-25-19/h1-11,17,20H,12H2/t17-,20-/m1/s1
InChIKeyTWHVATIBINPVNU-YLJYHZDGSA-N
XLogP5.75
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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CID 7538636
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(5R,10bR)-9-bromo-2-(4-methoxyphenyl)-5-thiophen-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 (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42399313) is (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Brc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccs2)cc1.
What is the InChIKey of (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is TWHVATIBINPVNU-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H15BrN2OS/c21-14-9-7-13(8-10-14)16-12-17-15-4-1-2-5-18(15)24-20(23(17)22-16)19-6-3-11-25-19/h1-11,17,20H,12H2/t17-,20-/m1/s1.
What are the key properties of (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 411.32 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42399313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).