(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C26H24BrClN2O — CID 41011015

IUPAC(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C26H24BrClN2O/c1-26(2,3)18-8-4-17(5-9-18)25-30-23(21-14-19(27)10-13-24(21)31-25)15-22(29-30)16-6-11-20(28)12-7-16/h4-14,23,25H,15H2,1-3H3/t23-,25-/m0/s1
InChIKeyZQKBCAGUIHMRAV-ZCYQVOJMSA-N
MW495.85 g/mol
LogP7.64
Rot. Bonds2

About (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41011015) has the molecular formula C26H24BrClN2O and a molecular weight of 495.85 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID41011015
Molecular FormulaC26H24BrClN2O
Molecular Weight495.85 g/mol
Exact Mass494.08
IUPAC Name(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C26H24BrClN2O/c1-26(2,3)18-8-4-17(5-9-18)25-30-23(21-14-19(27)10-13-24(21)31-25)15-22(29-30)16-6-11-20(28)12-7-16/h4-14,23,25H,15H2,1-3H3/t23-,25-/m0/s1
InChIKeyZQKBCAGUIHMRAV-ZCYQVOJMSA-N
XLogP7.64
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914894
(5R,10bR)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914895
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40839072
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121776
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472
(5S,10bS)-9-bromo-2-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41011113
(5S,10bS)-2-(4-bromophenyl)-5-(4-tert-butylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453841
(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836909

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41011015) is (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)(C)c1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1.
What is the InChIKey of (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ZQKBCAGUIHMRAV-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H24BrClN2O/c1-26(2,3)18-8-4-17(5-9-18)25-30-23(21-14-19(27)10-13-24(21)31-25)15-22(29-30)16-6-11-20(28)12-7-16/h4-14,23,25H,15H2,1-3H3/t23-,25-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 495.85 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41011015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).