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

C16H11N4O3P — CID 142939629

IUPAC4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c3c(nnc4c(P)cccc43)c2=O)cc1
InChIInChI=1S/C16H11N4O3P/c21-15-14-13(10-2-1-3-11(24)12(10)17-18-14)19-20(15)9-6-4-8(5-7-9)16(22)23/h1-7,19H,24H2,(H,22,23)
InChIKeyRPCSOKWRGHIHKB-UHFFFAOYSA-N
MW338.26 g/mol
LogP1.46
Rot. Bonds2

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

4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid (PubChem CID 142939629) has the molecular formula C16H11N4O3P and a molecular weight of 338.26 g/mol. Its IUPAC name is 4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
PubChem CID142939629
Molecular FormulaC16H11N4O3P
Molecular Weight338.26 g/mol
Exact Mass338.06
IUPAC Name4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c3c(nnc4c(P)cccc43)c2=O)cc1
InChIInChI=1S/C16H11N4O3P/c21-15-14-13(10-2-1-3-11(24)12(10)17-18-14)19-20(15)9-6-4-8(5-7-9)16(22)23/h1-7,19H,24H2,(H,22,23)
InChIKeyRPCSOKWRGHIHKB-UHFFFAOYSA-N
XLogP1.46
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
The IUPAC name of 4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid (CID 142939629) is 4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid.
What is the SMILES notation for 4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
The canonical SMILES for 4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid is O=C(O)c1ccc(-n2[nH]c3c(nnc4c(P)cccc43)c2=O)cc1.
What is the InChIKey of 4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
The InChIKey is RPCSOKWRGHIHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N4O3P/c21-15-14-13(10-2-1-3-11(24)12(10)17-18-14)19-20(15)9-6-4-8(5-7-9)16(22)23/h1-7,19H,24H2,(H,22,23).
What are the key properties of 4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid has a molecular weight of 338.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-6-phosphanyl-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid is sourced from PubChem (CID 142939629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).