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

C19H19BrN2O — CID 7387135

IUPAC(5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21
InChIInChI=1S/C19H19BrN2O/c1-12(2)19-22-17(15-10-14(20)8-9-18(15)23-19)11-16(21-22)13-6-4-3-5-7-13/h3-10,12,17,19H,11H2,1-2H3/t17-,19-/m0/s1
InChIKeyWBRDMBKUNJDWNH-HKUYNNGSSA-N
MW371.28 g/mol
LogP4.97
Rot. Bonds2

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

(5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7387135) has the molecular formula C19H19BrN2O and a molecular weight of 371.28 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7387135
Molecular FormulaC19H19BrN2O
Molecular Weight371.28 g/mol
Exact Mass370.07
IUPAC Name(5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21
InChIInChI=1S/C19H19BrN2O/c1-12(2)19-22-17(15-10-14(20)8-9-18(15)23-19)11-16(21-22)13-6-4-3-5-7-13/h3-10,12,17,19H,11H2,1-2H3/t17-,19-/m0/s1
InChIKeyWBRDMBKUNJDWNH-HKUYNNGSSA-N
XLogP4.97
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bR)-9-bromo-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11888885
2-(4-bromophenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4156556
(5S,10bS)-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7108597
9-bromo-5-ethyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3281660
9-bromo-2-(5-bromothiophen-2-yl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 44726338
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
4-[(5R,10bR)-9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline
CID 92836259
(5R,10bS)-9-bromo-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11888870
(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40916475
(5R,10bS)-9-bromo-5-(3,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643463
(5S,10bR)-9-bromo-2-phenyl-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7121616
2-naphthalen-2-yl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3333129

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7387135) is (5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccccc3)=NN21.
What is the InChIKey of (5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WBRDMBKUNJDWNH-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H19BrN2O/c1-12(2)19-22-17(15-10-14(20)8-9-18(15)23-19)11-16(21-22)13-6-4-3-5-7-13/h3-10,12,17,19H,11H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-bromo-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 371.28 g/mol, XLogP of 4.97, 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-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7387135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).