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

C24H21N5O2 — CID 20791616

IUPACethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Nc4ccccc4)cc3)c2c1C
InChIInChI=1S/C24H21N5O2/c1-3-31-24(30)21-15-29-23(16(21)2)22(17(13-25)14-26-29)28-20-11-9-19(10-12-20)27-18-7-5-4-6-8-18/h4-12,14-15,27-28H,3H2,1-2H3
InChIKeyPOLKJJHAWMBKRE-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.18
Rot. Bonds6

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

ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791616) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791616
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Nameethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Nc4ccccc4)cc3)c2c1C
InChIInChI=1S/C24H21N5O2/c1-3-31-24(30)21-15-29-23(16(21)2)22(17(13-25)14-26-29)28-20-11-9-19(10-12-20)27-18-7-5-4-6-8-18/h4-12,14-15,27-28H,3H2,1-2H3
InChIKeyPOLKJJHAWMBKRE-UHFFFAOYSA-N
XLogP5.18
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791616) is ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Nc4ccccc4)cc3)c2c1C.
What is the InChIKey of ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is POLKJJHAWMBKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-3-31-24(30)21-15-29-23(16(21)2)22(17(13-25)14-26-29)28-20-11-9-19(10-12-20)27-18-7-5-4-6-8-18/h4-12,14-15,27-28H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 411.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-anilinoanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).