ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate

C18H19FN4O3 — CID 134564620

IUPACethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate
SMILESCCOC(=O)c1nnc(C)c2c(C)n(-c3ccc(OCC)cc3F)nc12
InChIInChI=1S/C18H19FN4O3/c1-5-25-12-7-8-14(13(19)9-12)23-11(4)15-10(3)20-21-17(16(15)22-23)18(24)26-6-2/h7-9H,5-6H2,1-4H3
InChIKeyPPUDJYABDXWTSL-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate

ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate (PubChem CID 134564620) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate
PubChem CID134564620
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Nameethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate
SMILESCCOC(=O)c1nnc(C)c2c(C)n(-c3ccc(OCC)cc3F)nc12
InChIInChI=1S/C18H19FN4O3/c1-5-25-12-7-8-14(13(19)9-12)23-11(4)15-10(3)20-21-17(16(15)22-23)18(24)26-6-2/h7-9H,5-6H2,1-4H3
InChIKeyPPUDJYABDXWTSL-UHFFFAOYSA-N
XLogP3.15
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate (CID 134564620) is ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate is CCOC(=O)c1nnc(C)c2c(C)n(-c3ccc(OCC)cc3F)nc12.
What is the InChIKey of ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate?
The InChIKey is PPUDJYABDXWTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-5-25-12-7-8-14(13(19)9-12)23-11(4)15-10(3)20-21-17(16(15)22-23)18(24)26-6-2/h7-9H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate?
ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate has a molecular weight of 358.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazine-7-carboxylate is sourced from PubChem (CID 134564620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).