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

C26H21N5O2 — CID 21025107

IUPACethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(C(C#N)c4ccccc4)cc3)c2c1C
InChIInChI=1S/C26H21N5O2/c1-3-33-26(32)23-16-31-25(17(23)2)24(20(13-27)15-29-31)30-21-11-9-19(10-12-21)22(14-28)18-7-5-4-6-8-18/h4-12,15-16,22,30H,3H2,1-2H3
InChIKeyRIKPXLZFLOYMTL-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.09
Rot. Bonds6

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

ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 21025107) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID21025107
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Nameethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(C(C#N)c4ccccc4)cc3)c2c1C
InChIInChI=1S/C26H21N5O2/c1-3-33-26(32)23-16-31-25(17(23)2)24(20(13-27)15-29-31)30-21-11-9-19(10-12-21)22(14-28)18-7-5-4-6-8-18/h4-12,15-16,22,30H,3H2,1-2H3
InChIKeyRIKPXLZFLOYMTL-UHFFFAOYSA-N
XLogP5.09
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 21025107) is ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(C(C#N)c4ccccc4)cc3)c2c1C.
What is the InChIKey of ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is RIKPXLZFLOYMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-3-33-26(32)23-16-31-25(17(23)2)24(20(13-27)15-29-31)30-21-11-9-19(10-12-21)22(14-28)18-7-5-4-6-8-18/h4-12,15-16,22,30H,3H2,1-2H3.
What are the key properties of ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 21025107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).