(5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C22H19BrN2OS — CID 92837637

IUPAC(5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCc1ccc(C2=NN3[C@@H](c4cccs4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C22H19BrN2OS/c1-2-14-5-7-15(8-6-14)18-13-19-17-12-16(23)9-10-20(17)26-22(25(19)24-18)21-4-3-11-27-21/h3-12,19,22H,2,13H2,1H3/t19-,22+/m0/s1
InChIKeyYLCOTQZXGPXGPW-SIKLNZKXSA-N
MW439.38 g/mol
LogP6.32
Rot. Bonds3

About (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837637) has the molecular formula C22H19BrN2OS and a molecular weight of 439.38 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837637
Molecular FormulaC22H19BrN2OS
Molecular Weight439.38 g/mol
Exact Mass438.04
IUPAC Name(5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCc1ccc(C2=NN3[C@@H](c4cccs4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C22H19BrN2OS/c1-2-14-5-7-15(8-6-14)18-13-19-17-12-16(23)9-10-20(17)26-22(25(19)24-18)21-4-3-11-27-21/h3-12,19,22H,2,13H2,1H3/t19-,22+/m0/s1
InChIKeyYLCOTQZXGPXGPW-SIKLNZKXSA-N
XLogP6.32
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-9-bromo-2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11888870
(5R,10bR)-9-bromo-2-(4-methoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946661
(5S,10bS)-9-bromo-2-(4-bromophenyl)-5-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42524120
(5S,10bS)-9-bromo-2-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124818983
(5R,10bR)-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42399313
9-bromo-2-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3326556
(5S,10bS)-9-bromo-5-(3,4-dimethoxyphenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124773389
9-bromo-5-(2,4-dimethoxyphenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3601758
(5R,10bS)-7,9-dibromo-2-(4-bromophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124631873
2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121926
(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

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837637) is (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCc1ccc(C2=NN3[C@@H](c4cccs4)Oc4ccc(Br)cc4[C@@H]3C2)cc1.
What is the InChIKey of (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is YLCOTQZXGPXGPW-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H19BrN2OS/c1-2-14-5-7-15(8-6-14)18-13-19-17-12-16(23)9-10-20(17)26-22(25(19)24-18)21-4-3-11-27-21/h3-12,19,22H,2,13H2,1H3/t19-,22+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 439.38 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-2-(4-ethylphenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).