(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H21ClN2O2 — CID 7387120

IUPAC(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1
InChIInChI=1S/C24H21ClN2O2/c1-2-28-19-11-8-17(9-12-19)24-27-22(20-14-18(25)10-13-23(20)29-24)15-21(26-27)16-6-4-3-5-7-16/h3-14,22,24H,2,15H2,1H3/t22-,24+/m0/s1
InChIKeyNWBMDXWRCSBCDF-LADGPHEKSA-N
MW404.90 g/mol
LogP5.98
Rot. Bonds4

About (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7387120) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7387120
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1
InChIInChI=1S/C24H21ClN2O2/c1-2-28-19-11-8-17(9-12-19)24-27-22(20-14-18(25)10-13-23(20)29-24)15-21(26-27)16-6-4-3-5-7-16/h3-14,22,24H,2,15H2,1H3/t22-,24+/m0/s1
InChIKeyNWBMDXWRCSBCDF-LADGPHEKSA-N
XLogP5.98
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-chloro-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616872
9-chloro-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3775432
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683
(5R,10bR)-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454145
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121776
(5R,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455802
methyl 4-[(5R,10bR)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42455811
methyl 4-[(5R,10bS)-9-chloro-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42455810
4-(9-ethoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
CID 4621708
(5S,10bS)-5-(4-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7390976
9-chloro-5-(4-ethoxyphenyl)-2-(5-methylfuran-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5209738
(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40979700

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7387120) is (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN23)cc1.
What is the InChIKey of (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is NWBMDXWRCSBCDF-LADGPHEKSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-2-28-19-11-8-17(9-12-19)24-27-22(20-14-18(25)10-13-23(20)29-24)15-21(26-27)16-6-4-3-5-7-16/h3-14,22,24H,2,15H2,1H3/t22-,24+/m0/s1.
What are the key properties of (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 404.90 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7387120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).