(5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H24N2O2 — CID 92837865

IUPAC(5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCC[C@@H]1Oc2ccc(OCC)cc2[C@H]2CC(c3ccccc3)=NN12
InChIInChI=1S/C21H24N2O2/c1-3-8-21-23-19(14-18(22-23)15-9-6-5-7-10-15)17-13-16(24-4-2)11-12-20(17)25-21/h5-7,9-13,19,21H,3-4,8,14H2,1-2H3/t19-,21+/m1/s1
InChIKeyXMSMRPZYNCKPPS-CTNGQTDRSA-N
MW336.44 g/mol
LogP4.76
Rot. Bonds5

About (5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837865) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837865
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCC[C@@H]1Oc2ccc(OCC)cc2[C@H]2CC(c3ccccc3)=NN12
InChIInChI=1S/C21H24N2O2/c1-3-8-21-23-19(14-18(22-23)15-9-6-5-7-10-15)17-13-16(24-4-2)11-12-20(17)25-21/h5-7,9-13,19,21H,3-4,8,14H2,1-2H3/t19-,21+/m1/s1
InChIKeyXMSMRPZYNCKPPS-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)-2-(4-ethoxyphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837587
4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
CID 4621708
(5R,10bR)-5-(2,3-dimethoxyphenyl)-9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837855
(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387120
9-bromo-5-ethyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3281660
(5R,10bS)-9-chloro-2-(4-methylphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387225
(5R,10bS)-9-bromo-2-(4-methylphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387250
(5S,10bS)-9-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7389914
(5S,10bS)-5-(4-butoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914276
(5R,10bR)-5-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837663
(5R,10bS)-5-(2-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 100822871
(5S,10bS)-5-(4-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7390976

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837865) is (5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCC[C@@H]1Oc2ccc(OCC)cc2[C@H]2CC(c3ccccc3)=NN12.
What is the InChIKey of (5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XMSMRPZYNCKPPS-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-8-21-23-19(14-18(22-23)15-9-6-5-7-10-15)17-13-16(24-4-2)11-12-20(17)25-21/h5-7,9-13,19,21H,3-4,8,14H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of (5S,10bR)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-ethoxy-2-phenyl-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)-9-ethoxy-2-phenyl-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).