(5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H24N2O2 — CID 92837587

IUPAC(5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCC[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(OCC)cc3)=NN12
InChIInChI=1S/C21H24N2O2/c1-3-7-21-23-19(17-8-5-6-9-20(17)25-21)14-18(22-23)15-10-12-16(13-11-15)24-4-2/h5-6,8-13,19,21H,3-4,7,14H2,1-2H3/t19-,21+/m1/s1
InChIKeyFSVQBXUFAOCYLX-CTNGQTDRSA-N
MW336.44 g/mol
LogP4.76
Rot. Bonds5

About (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837587) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837587
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCC[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(OCC)cc3)=NN12
InChIInChI=1S/C21H24N2O2/c1-3-7-21-23-19(17-8-5-6-9-20(17)25-21)14-18(22-23)15-10-12-16(13-11-15)24-4-2/h5-6,8-13,19,21H,3-4,7,14H2,1-2H3/t19-,21+/m1/s1
InChIKeyFSVQBXUFAOCYLX-CTNGQTDRSA-N
XLogP4.76
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837865
(5S,10bS)-5-(4-butoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914276
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124823023
(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-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7232542
(5R,10bR)-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454145
(5R,10bS)-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182329
(5R,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454646
(5S,10bR)-5-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454645
(5S,10bS)-2-(4-ethoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407274
(5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837663
(5R,10bS)-2-(4-butoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40928159

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837587) is (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCC[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(OCC)cc3)=NN12.
What is the InChIKey of (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is FSVQBXUFAOCYLX-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-7-21-23-19(17-8-5-6-9-20(17)25-21)14-18(22-23)15-10-12-16(13-11-15)24-4-2/h5-6,8-13,19,21H,3-4,7,14H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 336.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).