ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate

C17H17N5O5 — CID 46844770

IUPACethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(C)c12
InChIInChI=1S/C17H17N5O5/c1-4-20-16(23)14-13(15(18-20)17(24)27-5-2)10(3)21(19-14)11-7-6-8-12(9-11)22(25)26/h6-9H,4-5H2,1-3H3
InChIKeySHZQSAWXMAJSSI-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.00
Rot. Bonds5

About ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate

ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46844770) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46844770
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Nameethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(C)c12
InChIInChI=1S/C17H17N5O5/c1-4-20-16(23)14-13(15(18-20)17(24)27-5-2)10(3)21(19-14)11-7-6-8-12(9-11)22(25)26/h6-9H,4-5H2,1-3H3
InChIKeySHZQSAWXMAJSSI-UHFFFAOYSA-N
XLogP2.00
TPSA122.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46844770) is ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is CCOC(=O)c1nn(CC)c(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(C)c12.
What is the InChIKey of ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is SHZQSAWXMAJSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-4-20-16(23)14-13(15(18-20)17(24)27-5-2)10(3)21(19-14)11-7-6-8-12(9-11)22(25)26/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 371.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46844770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).