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

C20H20Cl3N9O2 — CID 154941916

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

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (PubChem CID 154941916) has the molecular formula C20H20Cl3N9O2 and a molecular weight of 524.80 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
• PubChem CID: 154941916
• Molecular Formula: C20H20Cl3N9O2
• Molecular Weight: 524.80 g/mol
• Exact Mass: 523.08
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
• SMILES: Cl.O=C(c1cn[nH]n1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1
• InChI: InChI=1S/C20H19Cl2N9O2.ClH/c21-13-2-1-11(7-14(13)22)8-23-20-26-15-10-25-31(17(15)18(32)27-20)12-3-5-30(6-4-12)19(33)16-9-24-29-28-16;/h1-2,7,9-10,12H,3-6,8H2,(H,24,28,29)(H2,23,26,27,32);1H
• InChIKey: GHFIEACTNWWTCE-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 137.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.80
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (CID 154941916) is 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.

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

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is Cl.O=C(c1cn[nH]n1)N1CCC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CC1.

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

The InChIKey is GHFIEACTNWWTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N9O2.ClH/c21-13-2-1-11(7-14(13)22)8-23-20-26-15-10-25-31(17(15)18(32)27-20)12-3-5-30(6-4-12)19(33)16-9-24-29-28-16;/h1-2,7,9-10,12H,3-6,8H2,(H,24,28,29)(H2,23,26,27,32);1H.

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

5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride has a molecular weight of 524.80 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 154941916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).