2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H23ClN2O4 — CID 3435238

IUPAC2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2Oc3c(OC)cccc3C3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1
InChIInChI=1S/C25H23ClN2O4/c1-29-17-11-12-19(23(13-17)31-3)25-28-21(18-5-4-6-22(30-2)24(18)32-25)14-20(27-28)15-7-9-16(26)10-8-15/h4-13,21,25H,14H2,1-3H3
InChIKeyKGAIKJQDZBOBMV-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.61
Rot. Bonds5

About 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3435238) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3435238
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2Oc3c(OC)cccc3C3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1
InChIInChI=1S/C25H23ClN2O4/c1-29-17-11-12-19(23(13-17)31-3)25-28-21(18-5-4-6-22(30-2)24(18)32-25)14-20(27-28)15-7-9-16(26)10-8-15/h4-13,21,25H,14H2,1-3H3
InChIKeyKGAIKJQDZBOBMV-UHFFFAOYSA-N
XLogP5.61
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chlorophenyl)-7-methoxy-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4091201
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
5-(3,4-difluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616962
(5R,10bS)-2-(4-chlorophenyl)-7-methoxy-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7274223
5-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3578919
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3821896
2-[(5S,10bR)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 136878066
(5R,10bR)-7-methoxy-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453975
(5S,10bR)-5-(2,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26477407
(5S,10bR)-5-(3-chlorophenyl)-2-(4-fluorophenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51405955
(5R,10bS)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42496891
(5R,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40838700

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3435238) is 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2Oc3c(OC)cccc3C3CC(c4ccc(Cl)cc4)=NN32)c(OC)c1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is KGAIKJQDZBOBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-29-17-11-12-19(23(13-17)31-3)25-28-21(18-5-4-6-22(30-2)24(18)32-25)14-20(27-28)15-7-9-16(26)10-8-15/h4-13,21,25H,14H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 450.92 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3435238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).