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

C26H24BrClN2O2 — CID 40831389

IUPAC(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C26H24BrClN2O2/c1-2-3-14-31-21-11-6-18(7-12-21)26-30-24(22-15-19(27)8-13-25(22)32-26)16-23(29-30)17-4-9-20(28)10-5-17/h4-13,15,24,26H,2-3,14,16H2,1H3/t24-,26-/m0/s1
InChIKeyWLIZKXNLVOPYBP-AHWVRZQESA-N
MW511.85 g/mol
LogP7.52
Rot. Bonds6

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

(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40831389) has the molecular formula C26H24BrClN2O2 and a molecular weight of 511.85 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40831389
Molecular FormulaC26H24BrClN2O2
Molecular Weight511.85 g/mol
Exact Mass510.07
IUPAC Name(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C26H24BrClN2O2/c1-2-3-14-31-21-11-6-18(7-12-21)26-30-24(22-15-19(27)8-13-25(22)32-26)16-23(29-30)17-4-9-20(28)10-5-17/h4-13,15,24,26H,2-3,14,16H2,1H3/t24-,26-/m0/s1
InChIKeyWLIZKXNLVOPYBP-AHWVRZQESA-N
XLogP7.52
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.85
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3758040
9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3495909
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121776
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40922916
9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3401569
(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40979700
(5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342841
9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 21210640
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41316975
(5R,10bS)-9-bromo-5-(4-chlorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40922510
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3257284

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40831389) is (5S,10bS)-9-bromo-5-(4-butoxyphenyl)-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-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1.
What is the InChIKey of (5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is WLIZKXNLVOPYBP-AHWVRZQESA-N. The full InChI is InChI=1S/C26H24BrClN2O2/c1-2-3-14-31-21-11-6-18(7-12-21)26-30-24(22-15-19(27)8-13-25(22)32-26)16-23(29-30)17-4-9-20(28)10-5-17/h4-13,15,24,26H,2-3,14,16H2,1H3/t24-,26-/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 511.85 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40831389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).