(4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone

C25H22N2O2 — CID 3121790

IUPAC(4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
SMILESCc1ccc(C(=O)C2Oc3ccccc3C3CC(c4ccc(C)cc4)=NN23)cc1
InChIInChI=1S/C25H22N2O2/c1-16-7-11-18(12-8-16)21-15-22-20-5-3-4-6-23(20)29-25(27(22)26-21)24(28)19-13-9-17(2)10-14-19/h3-14,22,25H,15H2,1-2H3
InChIKeyPOAOKVLBUMZPNR-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.06
Rot. Bonds3

About (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone

(4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone (PubChem CID 3121790) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
PubChem CID3121790
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name(4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
SMILESCc1ccc(C(=O)C2Oc3ccccc3C3CC(c4ccc(C)cc4)=NN23)cc1
InChIInChI=1S/C25H22N2O2/c1-16-7-11-18(12-8-16)21-15-22-20-5-3-4-6-23(20)29-25(27(22)26-21)24(28)19-13-9-17(2)10-14-19/h3-14,22,25H,15H2,1-2H3
InChIKeyPOAOKVLBUMZPNR-UHFFFAOYSA-N
XLogP5.06
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone?
The IUPAC name of (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone (CID 3121790) is (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone is Cc1ccc(C(=O)C2Oc3ccccc3C3CC(c4ccc(C)cc4)=NN23)cc1.
What is the InChIKey of (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone?
The InChIKey is POAOKVLBUMZPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-16-7-11-18(12-8-16)21-15-22-20-5-3-4-6-23(20)29-25(27(22)26-21)24(28)19-13-9-17(2)10-14-19/h3-14,22,25H,15H2,1-2H3.
What are the key properties of (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone?
(4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone is sourced from PubChem (CID 3121790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).