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

C20H21BrN2O — CID 92915147

IUPAC(5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)C[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C20H21BrN2O/c1-13(2)11-20-23-18(16-5-3-4-6-19(16)24-20)12-17(22-23)14-7-9-15(21)10-8-14/h3-10,13,18,20H,11-12H2,1-2H3/t18-,20+/m1/s1
InChIKeyMOLXOSLQNZTYJE-QUCCMNQESA-N
MW385.31 g/mol
LogP5.36
Rot. Bonds3

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

(5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92915147) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is (5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92915147
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name(5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)C[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C20H21BrN2O/c1-13(2)11-20-23-18(16-5-3-4-6-19(16)24-20)12-17(22-23)14-7-9-15(21)10-8-14/h3-10,13,18,20H,11-12H2,1-2H3/t18-,20+/m1/s1
InChIKeyMOLXOSLQNZTYJE-QUCCMNQESA-N
XLogP5.36
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4156556
(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25361063
2-(4-bromophenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3896642
4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686108
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-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982656
9-bromo-5-ethyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3281660
(5S,10bS)-2-(4-bromophenyl)-5-(4-tert-butylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453841
(5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837587
[(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 51665240
(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42399313
(5S,10bS)-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7108597

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92915147) is (5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)C[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Br)cc3)=NN12.
What is the InChIKey of (5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MOLXOSLQNZTYJE-QUCCMNQESA-N. The full InChI is InChI=1S/C20H21BrN2O/c1-13(2)11-20-23-18(16-5-3-4-6-19(16)24-20)12-17(22-23)14-7-9-15(21)10-8-14/h3-10,13,18,20H,11-12H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of (5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 385.31 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92915147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).