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

C27H28N2O4 — CID 5159883

IUPAC2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cc(C2Oc3ccccc3C3CC(c4ccc(C)c(C)c4)=NN32)cc(OC)c1OC
InChIInChI=1S/C27H28N2O4/c1-16-10-11-18(12-17(16)2)21-15-22-20-8-6-7-9-23(20)33-27(29(22)28-21)19-13-24(30-3)26(32-5)25(14-19)31-4/h6-14,22,27H,15H2,1-5H3
InChIKeyUSRLRTYQDYXFBT-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.57
Rot. Bonds5

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

2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 5159883) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID5159883
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1cc(C2Oc3ccccc3C3CC(c4ccc(C)c(C)c4)=NN32)cc(OC)c1OC
InChIInChI=1S/C27H28N2O4/c1-16-10-11-18(12-17(16)2)21-15-22-20-8-6-7-9-23(20)33-27(29(22)28-21)19-13-24(30-3)26(32-5)25(14-19)31-4/h6-14,22,27H,15H2,1-5H3
InChIKeyUSRLRTYQDYXFBT-UHFFFAOYSA-N
XLogP5.57
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,10bS)-2-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40999827
2-thiophen-2-yl-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4560265
(5R,10bR)-5-(3,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277084
(5R,10bS)-5-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11907449
(5S,10bS)-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6967583
2-[(5S,10bR)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
CID 136877963
5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3753595
(5S,10bR)-2-(3,4-dimethoxyphenyl)-5-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98357054
(5R,10bR)-5-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837794
5-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5160682
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124819813
5-(2,3-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3799777

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 5159883) is 2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1cc(C2Oc3ccccc3C3CC(c4ccc(C)c(C)c4)=NN32)cc(OC)c1OC.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is USRLRTYQDYXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-16-10-11-18(12-17(16)2)21-15-22-20-8-6-7-9-23(20)33-27(29(22)28-21)19-13-24(30-3)26(32-5)25(14-19)31-4/h6-14,22,27H,15H2,1-5H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 444.53 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 5159883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).