9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H23BrN2O3S — CID 3536119

IUPAC9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(SC)cc4)=NN32)cc1OC
InChIInChI=1S/C25H23BrN2O3S/c1-29-23-10-6-16(12-24(23)30-2)25-28-21(19-13-17(26)7-11-22(19)31-25)14-20(27-28)15-4-8-18(32-3)9-5-15/h4-13,21,25H,14H2,1-3H3
InChIKeyRYBVNFWCUNLOKN-UHFFFAOYSA-N
MW511.44 g/mol
LogP6.43
Rot. Bonds5

About 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3536119) has the molecular formula C25H23BrN2O3S and a molecular weight of 511.44 g/mol. Its IUPAC name is 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3536119
Molecular FormulaC25H23BrN2O3S
Molecular Weight511.44 g/mol
Exact Mass510.06
IUPAC Name9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(SC)cc4)=NN32)cc1OC
InChIInChI=1S/C25H23BrN2O3S/c1-29-23-10-6-16(12-24(23)30-2)25-28-21(19-13-17(26)7-11-22(19)31-25)14-20(27-28)15-4-8-18(32-3)9-5-15/h4-13,21,25H,14H2,1-3H3
InChIKeyRYBVNFWCUNLOKN-UHFFFAOYSA-N
XLogP6.43
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-bromo-2-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23917609
(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)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124773389
(5R,10bR)-9-bromo-2-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837272
(5S,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769962
methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 4284427
(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98356758
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98357054
(5R,10bR)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836340
(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98393351
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718305

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3536119) is 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(SC)cc4)=NN32)cc1OC.
What is the InChIKey of 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is RYBVNFWCUNLOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3S/c1-29-23-10-6-16(12-24(23)30-2)25-28-21(19-13-17(26)7-11-22(19)31-25)14-20(27-28)15-4-8-18(32-3)9-5-15/h4-13,21,25H,14H2,1-3H3.
What are the key properties of 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 511.44 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3536119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).