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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Related Compounds

4-[3-oxo-4-(2,4,5-trifluorophenyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
CID 58601134
4-(6-fluoro-3-oxo-1,3-dihydro-2H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
CID 58974882
4-(6,9-difluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
CID 67102891
2-(4-acetylphenyl)-6-fluoro-1H-pyrazolo[4,3-c]cinnolin-3-one
CID 70961911
N49NT4J7NX
CID 136355697
(6-fluoro-3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl) benzoate
CID 174488020
2-fluoro-4-(1H-indazole-3-carbonylamino)benzoic acid
CID 170858298
4-(((2E)-3-(1H-indazol-3-yl)prop-2-enoyl)amino)benzoic acid
CID 11220520
4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
CID 11681125
4-(4-Cyclopropyl-3-oxo-3,5-dihydro-pyrazolo[4,3-c]quinolin-2-yl)-benzoic acid
CID 22021853
4-[4-(4-aminophenyl)-3-oxo-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
CID 58601133
ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate
CID 58974884

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).