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

C22H16Br2N2O — CID 25361063

IUPAC(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16Br2N2O/c23-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)27-22(26(20)25-19)15-7-11-17(24)12-8-15/h1-12,20,22H,13H2/t20-,22-/m1/s1
InChIKeyBGKGWSRCKWNDCW-IFMALSPDSA-N
MW484.19 g/mol
LogP6.45
Rot. Bonds2

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

(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 25361063) has the molecular formula C22H16Br2N2O and a molecular weight of 484.19 g/mol. Its IUPAC name is (5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID25361063
Molecular FormulaC22H16Br2N2O
Molecular Weight484.19 g/mol
Exact Mass481.96
IUPAC Name(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESBrc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16Br2N2O/c23-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)27-22(26(20)25-19)15-7-11-17(24)12-8-15/h1-12,20,22H,13H2/t20-,22-/m1/s1
InChIKeyBGKGWSRCKWNDCW-IFMALSPDSA-N
XLogP6.45
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.19
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-5-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3492858
2-(4-bromophenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3896642
(5S,10bS)-2-(4-bromophenyl)-5-(4-tert-butylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453841
(5R,10bR)-5-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643459
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190
[4-[2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] benzoate
CID 5193220
(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42399313
(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98696044
5-(4-fluorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5102440
(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982656
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 25361063) is (5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Brc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1.
What is the InChIKey of (5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is BGKGWSRCKWNDCW-IFMALSPDSA-N. The full InChI is InChI=1S/C22H16Br2N2O/c23-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)27-22(26(20)25-19)15-7-11-17(24)12-8-15/h1-12,20,22H,13H2/t20-,22-/m1/s1.
What are the key properties of (5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 484.19 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 25361063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).