methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

C25H21BrN2O3S — CID 4284427

IUPACmethyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(SC)cc4)=NN32)cc1
InChIInChI=1S/C25H21BrN2O3S/c1-30-25(29)17-5-3-16(4-6-17)24-28-22(20-13-18(26)9-12-23(20)31-24)14-21(27-28)15-7-10-19(32-2)11-8-15/h3-13,22,24H,14H2,1-2H3
InChIKeyXSWWALJNDWAGDU-UHFFFAOYSA-N
MW509.43 g/mol
LogP6.20
Rot. Bonds4

About methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate

methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (PubChem CID 4284427) has the molecular formula C25H21BrN2O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
PubChem CID4284427
Molecular FormulaC25H21BrN2O3S
Molecular Weight509.43 g/mol
Exact Mass508.05
IUPAC Namemethyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(SC)cc4)=NN32)cc1
InChIInChI=1S/C25H21BrN2O3S/c1-30-25(29)17-5-3-16(4-6-17)24-28-22(20-13-18(26)9-12-23(20)31-24)14-21(27-28)15-7-10-19(32-2)11-8-15/h3-13,22,24H,14H2,1-2H3
InChIKeyXSWWALJNDWAGDU-UHFFFAOYSA-N
XLogP6.20
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3536119
methyl 4-[(5R,10bS)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456945
(5S,10bS)-9-bromo-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98356758
[4-[(5S,10bR)-9-bromo-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl] 4-bromobenzoate
CID 124769347
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(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-bromo-2-(4-bromophenyl)-5-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42524120
methyl 4-[(5R,10bR)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42455811
methyl 4-[(5R,10bS)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42455810
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
9-bromo-2-(4-methylsulfanylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4693057

Frequently Asked Questions

What is the IUPAC name of methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The IUPAC name of methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate (CID 4284427) is methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The canonical SMILES for methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is COC(=O)c1ccc(C2Oc3ccc(Br)cc3C3CC(c4ccc(SC)cc4)=NN32)cc1.
What is the InChIKey of methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
The InChIKey is XSWWALJNDWAGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3S/c1-30-25(29)17-5-3-16(4-6-17)24-28-22(20-13-18(26)9-12-23(20)31-24)14-21(27-28)15-7-10-19(32-2)11-8-15/h3-13,22,24H,14H2,1-2H3.
What are the key properties of methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate?
methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate has a molecular weight of 509.43 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9-bromo-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate is sourced from PubChem (CID 4284427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).