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

C24H22N2O2S — CID 3798044

IUPAC2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(SC)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-27-18-11-7-16(8-12-18)21-15-22-20-5-3-4-6-23(20)28-24(26(22)25-21)17-9-13-19(29-2)14-10-17/h3-14,22,24H,15H2,1-2H3
InChIKeyQJZDLKHYCOZPOP-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.66
Rot. Bonds4

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

2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3798044) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3798044
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(SC)cc2)cc1
InChIInChI=1S/C24H22N2O2S/c1-27-18-11-7-16(8-12-18)21-15-22-20-5-3-4-6-23(20)28-24(26(22)25-21)17-9-13-19(29-2)14-10-17/h3-14,22,24H,15H2,1-2H3
InChIKeyQJZDLKHYCOZPOP-UHFFFAOYSA-N
XLogP5.66
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,10bR)-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11891572
(5S,10bS)-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807855
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98357054
(5S,10bR)-5-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497967
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124823023
(5S,10bS)-2-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7367707
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6967583
5-(2-methoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3901902
(5S,10bS)-9-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7389914
2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5068437
5-(furan-2-yl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 23793966
(5R,10bS)-2-(4-fluorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7420271

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3798044) is 2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QJZDLKHYCOZPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-27-18-11-7-16(8-12-18)21-15-22-20-5-3-4-6-23(20)28-24(26(22)25-21)17-9-13-19(29-2)14-10-17/h3-14,22,24H,15H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 402.52 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3798044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).