(5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

C20H21BrN2O — CID 2312867

IUPAC(5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)CC1=C[C@H]2c3ccccc3O[C@@H](c3ccc(Br)cc3)N2N1
InChIInChI=1S/C20H21BrN2O/c1-13(2)11-16-12-18-17-5-3-4-6-19(17)24-20(23(18)22-16)14-7-9-15(21)10-8-14/h3-10,12-13,18,20,22H,11H2,1-2H3/t18-,20-/m0/s1
InChIKeyBLYJAYDFUDKQAD-ICSRJNTNSA-N
MW385.31 g/mol
LogP5.33
Rot. Bonds3

About (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 2312867) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID2312867
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name(5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)CC1=C[C@H]2c3ccccc3O[C@@H](c3ccc(Br)cc3)N2N1
InChIInChI=1S/C20H21BrN2O/c1-13(2)11-16-12-18-17-5-3-4-6-19(17)24-20(23(18)22-16)14-7-9-15(21)10-8-14/h3-10,12-13,18,20,22H,11H2,1-2H3/t18-,20-/m0/s1
InChIKeyBLYJAYDFUDKQAD-ICSRJNTNSA-N
XLogP5.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-diphenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 53449506
5-(4-bromophenyl)-2-(2-methylpropyl)-5H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4255682
(5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2018104
(5S,10bR)-5-(4-morpholin-4-ylphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2321734
(5S,10bR)-5-quinolin-6-yl-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2313855
2-(2-methylpropyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5140842
(5S,10bR)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2003965
(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25361063
(5R,10bR)-5-(2-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2147821
2-(4-bromophenyl)-5-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3492858
(5S,10bS)-2-(4-bromophenyl)-5-(4-tert-butylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453841
2-(4-bromophenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3896642

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 2312867) is (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)CC1=C[C@H]2c3ccccc3O[C@@H](c3ccc(Br)cc3)N2N1.
What is the InChIKey of (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is BLYJAYDFUDKQAD-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H21BrN2O/c1-13(2)11-16-12-18-17-5-3-4-6-19(17)24-20(23(18)22-16)14-7-9-15(21)10-8-14/h3-10,12-13,18,20,22H,11H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 385.31 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 2312867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).