3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

C25H22N4O2 — CID 17121537

IUPAC3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)CC(/C=C/c2ccccc2)C4)cc1
InChIInChI=1S/C25H22N4O2/c1-16-23(19-10-12-20(31-2)13-11-19)25-27-26-24-21(29(25)28-16)14-18(15-22(24)30)9-8-17-6-4-3-5-7-17/h3-13,18H,14-15H2,1-2H3/b9-8+
InChIKeyUOZGERDGDIFDIZ-CMDGGOBGSA-N
MW410.48 g/mol
LogP4.57
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 17121537) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID17121537
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)CC(/C=C/c2ccccc2)C4)cc1
InChIInChI=1S/C25H22N4O2/c1-16-23(19-10-12-20(31-2)13-11-19)25-27-26-24-21(29(25)28-16)14-18(15-22(24)30)9-8-17-6-4-3-5-7-17/h3-13,18H,14-15H2,1-2H3/b9-8+
InChIKeyUOZGERDGDIFDIZ-CMDGGOBGSA-N
XLogP4.57
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8R)-3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 41003049
(8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182792
(8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 41003051
2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17198626
(8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182796
(8R)-3-(4-fluorophenyl)-8-(furan-2-yl)-2-methyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182804
(8S)-3-(4-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 41386912
1-(1,3-benzothiazol-2-yl)-3-methyl-6-[(E)-2-phenylethenyl]-6,7-dihydro-5H-indazol-4-one
CID 16584404
3-(3-chlorophenyl)-2-(methoxymethyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17198631
2-[4-(4-methoxyphenyl)piperazin-1-yl]-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 17190243
11-[(4-methoxyphenyl)methyl]-4-methyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496542
(7R)-4-methyl-2-(4-methylpiperazin-1-yl)-7-[(E)-2-phenylethenyl]-7,8-dihydro-6H-quinazolin-5-one
CID 7445350

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 17121537) is 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is COc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)CC(/C=C/c2ccccc2)C4)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is UOZGERDGDIFDIZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-16-23(19-10-12-20(31-2)13-11-19)25-27-26-24-21(29(25)28-16)14-18(15-22(24)30)9-8-17-6-4-3-5-7-17/h3-13,18H,14-15H2,1-2H3/b9-8+.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one has a molecular weight of 410.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is sourced from PubChem (CID 17121537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).