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

C24H21ClN2O3 — CID 3753595

IUPAC5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C24H21ClN2O3/c1-28-22-12-9-16(13-23(22)29-2)19-14-20-18-5-3-4-6-21(18)30-24(27(20)26-19)15-7-10-17(25)11-8-15/h3-13,20,24H,14H2,1-2H3
InChIKeyNCAORIQGIQUYGN-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.60
Rot. Bonds4

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

5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3753595) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3753595
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C24H21ClN2O3/c1-28-22-12-9-16(13-23(22)29-2)19-14-20-18-5-3-4-6-21(18)30-24(27(20)26-19)15-7-10-17(25)11-8-15/h3-13,20,24H,14H2,1-2H3
InChIKeyNCAORIQGIQUYGN-UHFFFAOYSA-N
XLogP5.60
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5160682
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98357054
(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124820084
(5R,10bR)-5-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92640878
(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999827
(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837341
(5R,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837280
(5R,10bR)-5-(3,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277084
(5S,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124767434
(5S,10bS)-5-(4-butoxyphenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830853
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6967583
(5S,10bS)-2-(2,4-dichlorophenyl)-5-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40955065

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3753595) is 5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is NCAORIQGIQUYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-28-22-12-9-16(13-23(22)29-2)19-14-20-18-5-3-4-6-21(18)30-24(27(20)26-19)15-7-10-17(25)11-8-15/h3-13,20,24H,14H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 420.90 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3753595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).