(5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H24N2OS — CID 7518953

IUPAC(5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCc1ccc(C2=NN3[C@H](CCSC)Oc4ccccc4[C@@H]3C2)cc1
InChIInChI=1S/C21H24N2OS/c1-3-15-8-10-16(11-9-15)18-14-19-17-6-4-5-7-20(17)24-21(12-13-25-2)23(19)22-18/h4-11,19,21H,3,12-14H2,1-2H3/t19-,21-/m0/s1
InChIKeyXOPSOKBNERJUMB-FPOVZHCZSA-N
MW352.50 g/mol
LogP4.87
Rot. Bonds5

About (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7518953) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7518953
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name(5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCc1ccc(C2=NN3[C@H](CCSC)Oc4ccccc4[C@@H]3C2)cc1
InChIInChI=1S/C21H24N2OS/c1-3-15-8-10-16(11-9-15)18-14-19-17-6-4-5-7-20(17)24-21(12-13-25-2)23(19)22-18/h4-11,19,21H,3,12-14H2,1-2H3/t19-,21-/m0/s1
InChIKeyXOPSOKBNERJUMB-FPOVZHCZSA-N
XLogP4.87
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bR)-2-(4-ethylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124823259
(5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837587
5-(4-chlorophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4189353
(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25368214
(5S,10bS)-2-(4-ethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124835227
(5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92915147
2-[(5R,10bR)-9-bromo-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877950
(5R,10bR)-5-(4-chloro-3-nitrophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844536
(5R,10bS)-9-chloro-2-(4-methylphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387225
9-bromo-5-ethyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3281660
(5R,10bS)-9-bromo-2-(4-methylphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387250
(5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837865

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7518953) is (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCc1ccc(C2=NN3[C@H](CCSC)Oc4ccccc4[C@@H]3C2)cc1.
What is the InChIKey of (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XOPSOKBNERJUMB-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-3-15-8-10-16(11-9-15)18-14-19-17-6-4-5-7-20(17)24-21(12-13-25-2)23(19)22-18/h4-11,19,21H,3,12-14H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 352.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-2-(4-ethylphenyl)-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7518953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).