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

C16H15N5O5 — CID 46887375

IUPACmethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCn1nc(C(=O)OC)c2c(C)n(-c3cccc([N+](=O)[O-])c3)nc2c1=O
InChIInChI=1S/C16H15N5O5/c1-4-19-15(22)13-12(14(17-19)16(23)26-3)9(2)20(18-13)10-6-5-7-11(8-10)21(24)25/h5-8H,4H2,1-3H3
InChIKeyPVJLIQXJOIAHCQ-UHFFFAOYSA-N
MW357.33 g/mol
LogP1.61
Rot. Bonds4

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

methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46887375) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46887375
Molecular FormulaC16H15N5O5
Molecular Weight357.33 g/mol
Exact Mass357.11
IUPAC Namemethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCn1nc(C(=O)OC)c2c(C)n(-c3cccc([N+](=O)[O-])c3)nc2c1=O
InChIInChI=1S/C16H15N5O5/c1-4-19-15(22)13-12(14(17-19)16(23)26-3)9(2)20(18-13)10-6-5-7-11(8-10)21(24)25/h5-8H,4H2,1-3H3
InChIKeyPVJLIQXJOIAHCQ-UHFFFAOYSA-N
XLogP1.61
TPSA122.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.61
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 methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46887375) is methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is CCn1nc(C(=O)OC)c2c(C)n(-c3cccc([N+](=O)[O-])c3)nc2c1=O.
What is the InChIKey of methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is PVJLIQXJOIAHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5/c1-4-19-15(22)13-12(14(17-19)16(23)26-3)9(2)20(18-13)10-6-5-7-11(8-10)21(24)25/h5-8H,4H2,1-3H3.
What are the key properties of methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 357.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46887375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).