ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C25H22N4O4 — CID 20791586

IUPACethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC)cc3)c2c1C
InChIInChI=1S/C25H22N4O4/c1-4-32-25(30)20-15-29-24(16(20)2)23(17(13-26)14-27-29)28-18-9-11-19(12-10-18)33-22-8-6-5-7-21(22)31-3/h5-12,14-15,28H,4H2,1-3H3
InChIKeyTUKBXQCNUQZAAX-UHFFFAOYSA-N
MW442.48 g/mol
LogP5.24
Rot. Bonds7

About ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791586) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791586
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Nameethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC)cc3)c2c1C
InChIInChI=1S/C25H22N4O4/c1-4-32-25(30)20-15-29-24(16(20)2)23(17(13-26)14-27-29)28-18-9-11-19(12-10-18)33-22-8-6-5-7-21(22)31-3/h5-12,14-15,28H,4H2,1-3H3
InChIKeyTUKBXQCNUQZAAX-UHFFFAOYSA-N
XLogP5.24
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791586) is ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4OC)cc3)c2c1C.
What is the InChIKey of ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is TUKBXQCNUQZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-4-32-25(30)20-15-29-24(16(20)2)23(17(13-26)14-27-29)28-18-9-11-19(12-10-18)33-22-8-6-5-7-21(22)31-3/h5-12,14-15,28H,4H2,1-3H3.
What are the key properties of ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-[4-(2-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).