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

C25H22N4O3 — CID 20791607

IUPACethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(NCc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H22N4O3/c1-3-31-25(30)22-16-29-24(17(22)2)23(19(13-26)15-28-29)27-14-18-9-11-21(12-10-18)32-20-7-5-4-6-8-20/h4-12,15-16,27H,3,14H2,1-2H3
InChIKeyQZGMBBYNWKYLKC-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.10
Rot. Bonds7

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

ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791607) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791607
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Nameethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(NCc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H22N4O3/c1-3-31-25(30)22-16-29-24(17(22)2)23(19(13-26)15-28-29)27-14-18-9-11-21(12-10-18)32-20-7-5-4-6-8-20/h4-12,15-16,27H,3,14H2,1-2H3
InChIKeyQZGMBBYNWKYLKC-UHFFFAOYSA-N
XLogP5.10
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 20791535
CID 20791535
CID 20791586
CID 20791586
CID 20791598
CID 20791598
CID 20791599
CID 20791599
CID 20791601
CID 20791601
CID 20791602
CID 20791602
CID 20791615
CID 20791615
CID 20791619
CID 20791619
CID 21025113
CID 21025113
CID 22179466
CID 22179466
CID 22179588
CID 22179588
CID 22179713
CID 22179713

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791607) is ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(NCc3ccc(Oc4ccccc4)cc3)c2c1C.
What is the InChIKey of ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is QZGMBBYNWKYLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-3-31-25(30)22-16-29-24(17(22)2)23(19(13-26)15-28-29)27-14-18-9-11-21(12-10-18)32-20-7-5-4-6-8-20/h4-12,15-16,27H,3,14H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 3-cyano-5-methyl-4-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 5.10, 7 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-[(4-phenoxyphenyl)methylamino]pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).