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

C21H17ClN2O2S — CID 124823079

IUPAC(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccsc2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-25-16-5-2-13(3-6-16)18-11-19-17-10-15(22)4-7-20(17)26-21(24(19)23-18)14-8-9-27-12-14/h2-10,12,19,21H,11H2,1H3/t19-,21-/m0/s1
InChIKeyILAQOQSBPKBDQK-FPOVZHCZSA-N
MW396.90 g/mol
LogP5.65
Rot. Bonds3

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

(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124823079) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124823079
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccsc2)cc1
InChIInChI=1S/C21H17ClN2O2S/c1-25-16-5-2-13(3-6-16)18-11-19-17-10-15(22)4-7-20(17)26-21(24(19)23-18)14-8-9-27-12-14/h2-10,12,19,21H,11H2,1H3/t19-,21-/m0/s1
InChIKeyILAQOQSBPKBDQK-FPOVZHCZSA-N
XLogP5.65
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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9-chloro-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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9-chloro-5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121820
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124819813
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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9-chloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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9-chloro-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
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(5R,10bR)-9-chloro-5-(3-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11887829
(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837341
(5R,10bR)-9-chloro-5-(2-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844422

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124823079) is (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccsc2)cc1.
What is the InChIKey of (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is ILAQOQSBPKBDQK-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-25-16-5-2-13(3-6-16)18-11-19-17-10-15(22)4-7-20(17)26-21(24(19)23-18)14-8-9-27-12-14/h2-10,12,19,21H,11H2,1H3/t19-,21-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 396.90 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124823079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).