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

C25H22N4O2 — CID 26182792

IUPAC(8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOc1ccccc1-c1c(C)nn2c3c(nnc12)C(=O)C[C@H](/C=C/c1ccccc1)C3
InChIInChI=1S/C25H22N4O2/c1-16-23(19-10-6-7-11-22(19)31-2)25-27-26-24-20(29(25)28-16)14-18(15-21(24)30)13-12-17-8-4-3-5-9-17/h3-13,18H,14-15H2,1-2H3/b13-12+/t18-/m1/s1
InChIKeyWPVGECBTHZOZSF-QFQMRYFISA-N
MW410.48 g/mol
LogP4.57
Rot. Bonds4

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

(8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 26182792) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

Molecular Properties

Compound Name(8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID26182792
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCOc1ccccc1-c1c(C)nn2c3c(nnc12)C(=O)C[C@H](/C=C/c1ccccc1)C3
InChIInChI=1S/C25H22N4O2/c1-16-23(19-10-6-7-11-22(19)31-2)25-27-26-24-20(29(25)28-16)14-18(15-21(24)30)13-12-17-8-4-3-5-9-17/h3-13,18H,14-15H2,1-2H3/b13-12+/t18-/m1/s1
InChIKeyWPVGECBTHZOZSF-QFQMRYFISA-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

2-(methoxymethyl)-3-(2-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 17121551
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
(8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 41003051
(8R)-3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 41003049
(8S)-2-ethyl-3-(2-methoxyphenyl)-8-methyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182865
(8S)-3-(2-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 41386898
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
(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
3-(2-methoxyphenyl)-2,5-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidine
CID 977660
(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 (8R)-3-(2-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 (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) is (8R)-3-(2-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 (8R)-3-(2-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 (8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is COc1ccccc1-c1c(C)nn2c3c(nnc12)C(=O)C[C@H](/C=C/c1ccccc1)C3.
What is the InChIKey of (8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is WPVGECBTHZOZSF-QFQMRYFISA-N. The full InChI is InChI=1S/C25H22N4O2/c1-16-23(19-10-6-7-11-22(19)31-2)25-27-26-24-20(29(25)28-16)14-18(15-21(24)30)13-12-17-8-4-3-5-9-17/h3-13,18H,14-15H2,1-2H3/b13-12+/t18-/m1/s1.
What are the key properties of (8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
(8R)-3-(2-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 (8R)-3-(2-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 26182792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).