5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride

C18H18Cl3N7O2 — CID 158576439

About 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride

5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (PubChem CID 158576439) has the molecular formula C18H18Cl3N7O2 and a molecular weight of 470.75 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
• PubChem CID: 158576439
• Molecular Formula: C18H18Cl3N7O2
• Molecular Weight: 470.75 g/mol
• Exact Mass: 469.06
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
• SMILES: CCc1nnc(CCn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)o1.Cl
• InChI: InChI=1S/C18H17Cl2N7O2.ClH/c1-2-14-25-26-15(29-14)5-6-27-16-13(9-22-27)23-18(24-17(16)28)21-8-10-3-4-11(19)12(20)7-10;/h3-4,7,9H,2,5-6,8H2,1H3,(H2,21,23,24,28);1H
• InChIKey: FPHZMEYPSYIGAL-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.75
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (CID 158576439) is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is CCc1nnc(CCn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)o1.Cl.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?

The InChIKey is FPHZMEYPSYIGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N7O2.ClH/c1-2-14-25-26-15(29-14)5-6-27-16-13(9-22-27)23-18(24-17(16)28)21-8-10-3-4-11(19)12(20)7-10;/h3-4,7,9H,2,5-6,8H2,1H3,(H2,21,23,24,28);1H.

What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?

5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride has a molecular weight of 470.75 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 158576439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).