(8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

C23H19FN4O3 — CID 26182836

About (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

(8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 26182836) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

Molecular Properties

• Compound Name: (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
• PubChem CID: 26182836
• Molecular Formula: C23H19FN4O3
• Molecular Weight: 418.43 g/mol
• Exact Mass: 418.14
• IUPAC Name: (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
• SMILES: COCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](c1ccccc1O)C3
• InChI: InChI=1S/C23H19FN4O3/c1-31-12-17-21(13-6-8-15(24)9-7-13)23-26-25-22-18(28(23)27-17)10-14(11-20(22)30)16-4-2-3-5-19(16)29/h2-9,14,29H,10-12H2,1H3/t14-/m1/s1
• InChIKey: KABPUGYCTUAADD-CQSZACIVSA-N
• XLogP: 3.70
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.43
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?

The IUPAC name of (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 26182836) is (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

What is the SMILES notation for (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?

The canonical SMILES for (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is COCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](c1ccccc1O)C3.

What is the InChIKey of (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?

The InChIKey is KABPUGYCTUAADD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-31-12-17-21(13-6-8-15(24)9-7-13)23-26-25-22-18(28(23)27-17)10-14(11-20(22)30)16-4-2-3-5-19(16)29/h2-9,14,29H,10-12H2,1H3/t14-/m1/s1.

What are the key properties of (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?

(8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one has a molecular weight of 418.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is sourced from PubChem (CID 26182836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).