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

C22H16Cl2N2O — CID 7114837

IUPAC(5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c(Cl)c1
InChIInChI=1S/C22H16Cl2N2O/c23-15-10-11-16(18(24)12-15)22-26-20(17-8-4-5-9-21(17)27-22)13-19(25-26)14-6-2-1-3-7-14/h1-12,20,22H,13H2/t20-,22+/m1/s1
InChIKeyKRXXQOVNXDEGOW-IRLDBZIGSA-N
MW395.29 g/mol
LogP6.24
Rot. Bonds2

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

(5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7114837) has the molecular formula C22H16Cl2N2O and a molecular weight of 395.29 g/mol. Its IUPAC name is (5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID7114837
Molecular FormulaC22H16Cl2N2O
Molecular Weight395.29 g/mol
Exact Mass394.06
IUPAC Name(5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c(Cl)c1
InChIInChI=1S/C22H16Cl2N2O/c23-15-10-11-16(18(24)12-15)22-26-20(17-8-4-5-9-21(17)27-22)13-19(25-26)14-6-2-1-3-7-14/h1-12,20,22H,13H2/t20-,22+/m1/s1
InChIKeyKRXXQOVNXDEGOW-IRLDBZIGSA-N
XLogP6.24
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.29
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bS)-5-(2,4-dichlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982661
2-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121731
(5R,10bR)-2-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453321
(5S,10bS)-9-chloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42497939
(5S,10bR)-5-(2,4-dichlorophenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124822742
(5R,10bR)-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453314
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999852
2-[(5R,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
CID 11900924
7,9-dichloro-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5045382
(5S,10bR)-9-chloro-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342942
(5S,10bR)-5-(2,4-dichlorophenyl)-2-naphthalen-1-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453282
(5R,10bR)-9-chloro-5-(2,4-dichlorophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11946683

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 7114837) is (5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c(Cl)c1.
What is the InChIKey of (5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is KRXXQOVNXDEGOW-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H16Cl2N2O/c23-15-10-11-16(18(24)12-15)22-26-20(17-8-4-5-9-21(17)27-22)13-19(25-26)14-6-2-1-3-7-14/h1-12,20,22H,13H2/t20-,22+/m1/s1.
What are the key properties of (5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 395.29 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7114837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).