(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H19ClN2O3S — CID 40969364

IUPAC(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCSc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-31-17-6-2-14(3-7-17)24-27-20(18-11-16(25)5-9-21(18)30-24)12-19(26-27)15-4-8-22-23(10-15)29-13-28-22/h2-11,20,24H,12-13H2,1H3/t20-,24-/m0/s1
InChIKeyQLMCTJYHJOFIHO-RDPSFJRHSA-N
MW450.95 g/mol
LogP6.03
Rot. Bonds3

About (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40969364) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40969364
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCSc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-31-17-6-2-14(3-7-17)24-27-20(18-11-16(25)5-9-21(18)30-24)12-19(26-27)15-4-8-22-23(10-15)29-13-28-22/h2-11,20,24H,12-13H2,1H3/t20-,24-/m0/s1
InChIKeyQLMCTJYHJOFIHO-RDPSFJRHSA-N
XLogP6.03
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3802481
(5R,10bR)-9-chloro-5-(4-methylsulfanylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25399238
(5S,10bR)-9-chloro-2-(3-methoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98424399
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472
(5R,10bS)-2-(1,3-benzodioxol-5-yl)-9-bromo-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955055
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7530073
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
2-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4645806
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999852
(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900934
(5S,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124767434

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40969364) is (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CSc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)cc1.
What is the InChIKey of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QLMCTJYHJOFIHO-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-31-17-6-2-14(3-7-17)24-27-20(18-11-16(25)5-9-21(18)30-24)12-19(26-27)15-4-8-22-23(10-15)29-13-28-22/h2-11,20,24H,12-13H2,1H3/t20-,24-/m0/s1.
What are the key properties of (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 450.95 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-2-(1,3-benzodioxol-5-yl)-9-chloro-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40969364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).