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

C19H19ClN2O — CID 7574504

IUPAC(5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(C)cc3)=NN12
InChIInChI=1S/C19H19ClN2O/c1-3-19-22-17(15-10-14(20)8-9-18(15)23-19)11-16(21-22)13-6-4-12(2)5-7-13/h4-10,17,19H,3,11H2,1-2H3/t17-,19-/m0/s1
InChIKeyCMKUHKJNAPHLJF-HKUYNNGSSA-N
MW326.83 g/mol
LogP4.93
Rot. Bonds2

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

(5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7574504) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7574504
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name(5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(C)cc3)=NN12
InChIInChI=1S/C19H19ClN2O/c1-3-19-22-17(15-10-14(20)8-9-18(15)23-19)11-16(21-22)13-6-4-12(2)5-7-13/h4-10,17,19H,3,11H2,1-2H3/t17-,19-/m0/s1
InChIKeyCMKUHKJNAPHLJF-HKUYNNGSSA-N
XLogP4.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7574503
(5R,10bS)-9-chloro-2-(4-methylphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387225
9-chloro-5-methyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5142891
(5R,10bR)-9-chloro-5-(2,4-dichlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946683
9-chloro-5-cyclohexyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121814
(5R,10bS)-9-bromo-2-(4-methylphenyl)-5-propyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387250
9-chloro-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121824
[(5S,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 7387236
9-bromo-5-ethyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3281660
[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900952
9-chloro-5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121820
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7574504) is (5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(C)cc3)=NN12.
What is the InChIKey of (5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is CMKUHKJNAPHLJF-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-3-19-22-17(15-10-14(20)8-9-18(15)23-19)11-16(21-22)13-6-4-12(2)5-7-13/h4-10,17,19H,3,11H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 326.83 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-5-ethyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7574504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).