ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate

C21H18Cl2N8O2S — CID 86651630

About ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 86651630) has the molecular formula C21H18Cl2N8O2S and a molecular weight of 517.40 g/mol. Its IUPAC name is ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate
• PubChem CID: 86651630
• Molecular Formula: C21H18Cl2N8O2S
• Molecular Weight: 517.40 g/mol
• Exact Mass: 516.07
• IUPAC Name: ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cc2c(NCCNc3nc(N)c(C#N)s3)nc(-c3ccc(Cl)cc3Cl)cn2n1
• InChI: InChI=1S/C21H18Cl2N8O2S/c1-2-33-20(32)14-8-16-19(26-5-6-27-21-29-18(25)17(9-24)34-21)28-15(10-31(16)30-14)12-4-3-11(22)7-13(12)23/h3-4,7-8,10H,2,5-6,25H2,1H3,(H,26,28)(H,27,29)
• InChIKey: QRFQXINSBRGEHH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 143.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.40
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 86651630) is ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2c(NCCNc3nc(N)c(C#N)s3)nc(-c3ccc(Cl)cc3Cl)cn2n1.

What is the InChIKey of ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate?

The InChIKey is QRFQXINSBRGEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N8O2S/c1-2-33-20(32)14-8-16-19(26-5-6-27-21-29-18(25)17(9-24)34-21)28-15(10-31(16)30-14)12-4-3-11(22)7-13(12)23/h3-4,7-8,10H,2,5-6,25H2,1H3,(H,26,28)(H,27,29).

What are the key properties of ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate?

ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 517.40 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(4-amino-5-cyano-1,3-thiazol-2-yl)amino]ethylamino]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 86651630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).