2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid

C13H9FN4O3 — CID 56771119

IUPAC2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
SMILESO=C(O)Cn1ncn2nc(-c3cccc(F)c3)cc2c1=O
InChIInChI=1S/C13H9FN4O3/c14-9-3-1-2-8(4-9)10-5-11-13(21)17(6-12(19)20)15-7-18(11)16-10/h1-5,7H,6H2,(H,19,20)
InChIKeyBCDQCWAAFKSZJQ-UHFFFAOYSA-N
MW288.24 g/mol
LogP0.78
Rot. Bonds3

About 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid

2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (PubChem CID 56771119) has the molecular formula C13H9FN4O3 and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
PubChem CID56771119
Molecular FormulaC13H9FN4O3
Molecular Weight288.24 g/mol
Exact Mass288.07
IUPAC Name2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
SMILESO=C(O)Cn1ncn2nc(-c3cccc(F)c3)cc2c1=O
InChIInChI=1S/C13H9FN4O3/c14-9-3-1-2-8(4-9)10-5-11-13(21)17(6-12(19)20)15-7-18(11)16-10/h1-5,7H,6H2,(H,19,20)
InChIKeyBCDQCWAAFKSZJQ-UHFFFAOYSA-N
XLogP0.78
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid (CID 56771119) is 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid is O=C(O)Cn1ncn2nc(-c3cccc(F)c3)cc2c1=O.
What is the InChIKey of 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
The InChIKey is BCDQCWAAFKSZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3/c14-9-3-1-2-8(4-9)10-5-11-13(21)17(6-12(19)20)15-7-18(11)16-10/h1-5,7H,6H2,(H,19,20).
What are the key properties of 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid?
2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid has a molecular weight of 288.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid is sourced from PubChem (CID 56771119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).