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

C18H20N4O3 — CID 46844772

IUPACethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3C)c(C)c12
InChIInChI=1S/C18H20N4O3/c1-5-21-17(23)15-14(16(19-21)18(24)25-6-2)12(4)22(20-15)13-10-8-7-9-11(13)3/h7-10H,5-6H2,1-4H3
InChIKeyJFROXGYHOJQFGM-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.40
Rot. Bonds4

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

ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46844772) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46844772
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Nameethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3C)c(C)c12
InChIInChI=1S/C18H20N4O3/c1-5-21-17(23)15-14(16(19-21)18(24)25-6-2)12(4)22(20-15)13-10-8-7-9-11(13)3/h7-10H,5-6H2,1-4H3
InChIKeyJFROXGYHOJQFGM-UHFFFAOYSA-N
XLogP2.40
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46844772) is ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is CCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3C)c(C)c12.
What is the InChIKey of ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is JFROXGYHOJQFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-5-21-17(23)15-14(16(19-21)18(24)25-6-2)12(4)22(20-15)13-10-8-7-9-11(13)3/h7-10H,5-6H2,1-4H3.
What are the key properties of ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46844772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).