ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate

C18H14N4O3 — CID 58974884

IUPACethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2[nH]c3c(nnc4ccccc43)c2=O)cc1
InChIInChI=1S/C18H14N4O3/c1-2-25-18(24)11-7-9-12(10-8-11)22-17(23)16-15(21-22)13-5-3-4-6-14(13)19-20-16/h3-10,21H,2H2,1H3
InChIKeyDVKFTIGCYMJYAF-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.44
Rot. Bonds3

About ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate

ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate (PubChem CID 58974884) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate
PubChem CID58974884
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Nameethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2[nH]c3c(nnc4ccccc43)c2=O)cc1
InChIInChI=1S/C18H14N4O3/c1-2-25-18(24)11-7-9-12(10-8-11)22-17(23)16-15(21-22)13-5-3-4-6-14(13)19-20-16/h3-10,21H,2H2,1H3
InChIKeyDVKFTIGCYMJYAF-UHFFFAOYSA-N
XLogP2.44
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate?
The IUPAC name of ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate (CID 58974884) is ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate?
The canonical SMILES for ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate is CCOC(=O)c1ccc(-n2[nH]c3c(nnc4ccccc43)c2=O)cc1.
What is the InChIKey of ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate?
The InChIKey is DVKFTIGCYMJYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-2-25-18(24)11-7-9-12(10-8-11)22-17(23)16-15(21-22)13-5-3-4-6-14(13)19-20-16/h3-10,21H,2H2,1H3.
What are the key properties of ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate?
ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate has a molecular weight of 334.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)benzoate is sourced from PubChem (CID 58974884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).