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

C28H21ClN2O — CID 98696044

IUPAC(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(-c5ccccc5)cc4)=NN32)cc1
InChIInChI=1S/C28H21ClN2O/c29-23-16-14-22(15-17-23)28-31-26(24-8-4-5-9-27(24)32-28)18-25(30-31)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-17,26,28H,18H2/t26-,28+/m1/s1
InChIKeyMCMCHPQIQKPIKU-IAPPQJPRSA-N
MW436.94 g/mol
LogP7.25
Rot. Bonds3

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

(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98696044) has the molecular formula C28H21ClN2O and a molecular weight of 436.94 g/mol. Its IUPAC name is (5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98696044
Molecular FormulaC28H21ClN2O
Molecular Weight436.94 g/mol
Exact Mass436.13
IUPAC Name(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(-c5ccccc5)cc4)=NN32)cc1
InChIInChI=1S/C28H21ClN2O/c29-23-16-14-22(15-17-23)28-31-26(24-8-4-5-9-27(24)32-28)18-25(30-31)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-17,26,28H,18H2/t26-,28+/m1/s1
InChIKeyMCMCHPQIQKPIKU-IAPPQJPRSA-N
XLogP7.25
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190
(5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233073
5-(4-fluorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5102440
2-(4-bromophenyl)-5-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3492858
5-(4-chlorophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4189353
(5S,10bR)-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723236
(5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40905263
(5R,10bR)-5-(2-chlorophenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453314
(5R,10bS)-5-(2,4-dichlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982661
(5R,10bR)-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454145
(5R,10bS)-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7211234

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98696044) is (5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(-c5ccccc5)cc4)=NN32)cc1.
What is the InChIKey of (5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MCMCHPQIQKPIKU-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H21ClN2O/c29-23-16-14-22(15-17-23)28-31-26(24-8-4-5-9-27(24)32-28)18-25(30-31)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-17,26,28H,18H2/t26-,28+/m1/s1.
What are the key properties of (5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 436.94 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98696044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).