ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate

C25H22N4O3 — CID 21025109

IUPACethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3C)c2c1C
InChIInChI=1S/C25H22N4O3/c1-4-31-25(30)21-15-29-24(17(21)3)23(18(13-26)14-27-29)28-22-11-10-20(12-16(22)2)32-19-8-6-5-7-9-19/h5-12,14-15,28H,4H2,1-3H3
InChIKeyORCZCSWYWNLPBJ-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.54
Rot. Bonds6

About ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 21025109) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID21025109
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Nameethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3C)c2c1C
InChIInChI=1S/C25H22N4O3/c1-4-31-25(30)21-15-29-24(17(21)3)23(18(13-26)14-27-29)28-22-11-10-20(12-16(22)2)32-19-8-6-5-7-9-19/h5-12,14-15,28H,4H2,1-3H3
InChIKeyORCZCSWYWNLPBJ-UHFFFAOYSA-N
XLogP5.54
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025110
ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025107
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791623
3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179695
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791491
3-cyano-N-(6-hydroxyhexyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179707
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(2-pyrrolidin-1-ylethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22473168
3-cyano-N-[3-(dimethylamino)propyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 20791559
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 21025109) is ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3C)c2c1C.
What is the InChIKey of ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is ORCZCSWYWNLPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-4-31-25(30)21-15-29-24(17(21)3)23(18(13-26)14-27-29)28-22-11-10-20(12-16(22)2)32-19-8-6-5-7-9-19/h5-12,14-15,28H,4H2,1-3H3.
What are the key properties of ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 21025109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).