4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid

C16H8F2N4O3 — CID 67102891

IUPAC4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c3c(nnc4c(F)ccc(F)c43)c2=O)cc1
InChIInChI=1S/C16H8F2N4O3/c17-9-5-6-10(18)12-11(9)13-14(20-19-12)15(23)22(21-13)8-3-1-7(2-4-8)16(24)25/h1-6,21H,(H,24,25)
InChIKeyFOLHIXPTTBGSDV-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.24
Rot. Bonds2

About 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid

4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid (PubChem CID 67102891) has the molecular formula C16H8F2N4O3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
PubChem CID67102891
Molecular FormulaC16H8F2N4O3
Molecular Weight342.26 g/mol
Exact Mass342.06
IUPAC Name4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c3c(nnc4c(F)ccc(F)c43)c2=O)cc1
InChIInChI=1S/C16H8F2N4O3/c17-9-5-6-10(18)12-11(9)13-14(20-19-12)15(23)22(21-13)8-3-1-7(2-4-8)16(24)25/h1-6,21H,(H,24,25)
InChIKeyFOLHIXPTTBGSDV-UHFFFAOYSA-N
XLogP2.24
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
The IUPAC name of 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid (CID 67102891) is 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid.
What is the SMILES notation for 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
The canonical SMILES for 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid is O=C(O)c1ccc(-n2[nH]c3c(nnc4c(F)ccc(F)c43)c2=O)cc1.
What is the InChIKey of 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
The InChIKey is FOLHIXPTTBGSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N4O3/c17-9-5-6-10(18)12-11(9)13-14(20-19-12)15(23)22(21-13)8-3-1-7(2-4-8)16(24)25/h1-6,21H,(H,24,25).
What are the key properties of 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid has a molecular weight of 342.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid is sourced from PubChem (CID 67102891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).