4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid

C16H14N4O3 — CID 11681125

IUPAC4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c3c4c(nnc3c2=O)CCCC4)cc1
InChIInChI=1S/C16H14N4O3/c21-15-14-13(11-3-1-2-4-12(11)17-18-14)19-20(15)10-7-5-9(6-8-10)16(22)23/h5-8,19H,1-4H2,(H,22,23)
InChIKeyGACPOCCJTUUSHM-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.69
Rot. Bonds2

About 4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid

4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid (PubChem CID 11681125) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
PubChem CID11681125
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c3c4c(nnc3c2=O)CCCC4)cc1
InChIInChI=1S/C16H14N4O3/c21-15-14-13(11-3-1-2-4-12(11)17-18-14)19-20(15)10-7-5-9(6-8-10)16(22)23/h5-8,19H,1-4H2,(H,22,23)
InChIKeyGACPOCCJTUUSHM-UHFFFAOYSA-N
XLogP1.69
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.69
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-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
The IUPAC name of 4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid (CID 11681125) is 4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid.
What is the SMILES notation for 4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
The canonical SMILES for 4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid is O=C(O)c1ccc(-n2[nH]c3c4c(nnc3c2=O)CCCC4)cc1.
What is the InChIKey of 4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
The InChIKey is GACPOCCJTUUSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-15-14-13(11-3-1-2-4-12(11)17-18-14)19-20(15)10-7-5-9(6-8-10)16(22)23/h5-8,19H,1-4H2,(H,22,23).
What are the key properties of 4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid?
4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-6,7,8,9-tetrahydro-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoic acid is sourced from PubChem (CID 11681125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).