3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one)

C55H64Cl2N14O4 — CID 168927554

About 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one)

3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one) (PubChem CID 168927554) has the molecular formula C55H64Cl2N14O4 and a molecular weight of 1056.12 g/mol. Its IUPAC name is 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one).

Molecular Properties

• Compound Name: 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one)
• PubChem CID: 168927554
• Molecular Formula: C55H64Cl2N14O4
• Molecular Weight: 1056.12 g/mol
• Exact Mass: 1054.46
• IUPAC Name: 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one)
• SMILES: C=CC(=O)N1CCCC1.C=CC(=O)N1CCCC1.CC.CNc1n[nH]c(C#Cc2c(Cl)cc(C3CC3)n3c(C4CC4)ncc23)c1C(N)=O.NC(=O)c1c(N)n[nH]c1C#Cc1c(Cl)cc(C2CC2)c2c1cnn2C1CC1
• InChI: InChI=1S/C20H19ClN6O.C19H17ClN6O.2C7H11NO.C2H6/c1-23-19-17(18(22)28)14(25-26-19)7-6-12-13(21)8-15(10-2-3-10)27-16(12)9-24-20(27)11-4-5-11;20-14-7-12(9-1-2-9)17-13(8-23-26(17)10-3-4-10)11(14)5-6-15-16(19(22)27)18(21)25-24-15;2*1-2-7(9)8-5-3-4-6-8;1-2/h8-11H,2-5H2,1H3,(H2,22,28)(H2,23,25,26);7-10H,1-4H2,(H2,22,27)(H3,21,24,25);2*2H,1,3-6H2;1-2H3
• InChIKey: ILMLGVKVAWMUGG-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 257.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1056.12
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one)?

The IUPAC name of 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one) (CID 168927554) is 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one).

What is the SMILES notation for 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one)?

The canonical SMILES for 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one) is C=CC(=O)N1CCCC1.C=CC(=O)N1CCCC1.CC.CNc1n[nH]c(C#Cc2c(Cl)cc(C3CC3)n3c(C4CC4)ncc23)c1C(N)=O.NC(=O)c1c(N)n[nH]c1C#Cc1c(Cl)cc(C2CC2)c2c1cnn2C1CC1.

What is the InChIKey of 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one)?

The InChIKey is ILMLGVKVAWMUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O.C19H17ClN6O.2C7H11NO.C2H6/c1-23-19-17(18(22)28)14(25-26-19)7-6-12-13(21)8-15(10-2-3-10)27-16(12)9-24-20(27)11-4-5-11;20-14-7-12(9-1-2-9)17-13(8-23-26(17)10-3-4-10)11(14)5-6-15-16(19(22)27)18(21)25-24-15;2*1-2-7(9)8-5-3-4-6-8;1-2/h8-11H,2-5H2,1H3,(H2,22,28)(H2,23,25,26);7-10H,1-4H2,(H2,22,27)(H3,21,24,25);2*2H,1,3-6H2;1-2H3.

What are the key properties of 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one)?

3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one) has a molecular weight of 1056.12 g/mol, XLogP of 8.33, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;5-[2-(7-chloro-3,5-dicyclopropylimidazo[1,5-a]pyridin-8-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;bis(1-pyrrolidin-1-ylprop-2-en-1-one) is sourced from PubChem (CID 168927554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).