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

C24H19FN4O — CID 17121536

IUPAC3-(4-fluorophenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)CC(/C=C/c1ccccc1)C3
InChIInChI=1S/C24H19FN4O/c1-15-22(18-9-11-19(25)12-10-18)24-27-26-23-20(29(24)28-15)13-17(14-21(23)30)8-7-16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3/b8-7+
InChIKeyGBOHPESERGMUMJ-BQYQJAHWSA-N
MW398.44 g/mol
LogP4.70
Rot. Bonds3

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

3-(4-fluorophenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 17121536) has the molecular formula C24H19FN4O and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-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-fluorophenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID17121536
Molecular FormulaC24H19FN4O
Molecular Weight398.44 g/mol
Exact Mass398.15
IUPAC Name3-(4-fluorophenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)CC(/C=C/c1ccccc1)C3
InChIInChI=1S/C24H19FN4O/c1-15-22(18-9-11-19(25)12-10-18)24-27-26-23-20(29(24)28-15)13-17(14-21(23)30)8-7-16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3/b8-7+
InChIKeyGBOHPESERGMUMJ-BQYQJAHWSA-N
XLogP4.70
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-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-fluorophenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 17121536) is 3-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is Cc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)CC(/C=C/c1ccccc1)C3.
What is the InChIKey of 3-(4-fluorophenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is GBOHPESERGMUMJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H19FN4O/c1-15-22(18-9-11-19(25)12-10-18)24-27-26-23-20(29(24)28-15)13-17(14-21(23)30)8-7-16-5-3-2-4-6-16/h2-12,17H,13-14H2,1H3/b8-7+.
What are the key properties of 3-(4-fluorophenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
3-(4-fluorophenyl)-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 398.44 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-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 17121536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).