3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide

C19H15Cl3N8O3 — CID 151335592

About 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide

3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide (PubChem CID 151335592) has the molecular formula C19H15Cl3N8O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide
• PubChem CID: 151335592
• Molecular Formula: C19H15Cl3N8O3
• Molecular Weight: 509.74 g/mol
• Exact Mass: 508.03
• IUPAC Name: 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide
• SMILES: O=C(NCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21)c1cc(Cl)n[nH]c1=O
• InChI: InChI=1S/C19H15Cl3N8O3/c20-11-2-1-9(5-12(11)21)7-24-19-26-13-8-25-30(15(13)18(33)27-19)4-3-23-16(31)10-6-14(22)28-29-17(10)32/h1-2,5-6,8H,3-4,7H2,(H,23,31)(H,29,32)(H2,24,26,27,33)
• InChIKey: OJJKPNKXVIFPRI-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 150.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.74
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide?

The IUPAC name of 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide (CID 151335592) is 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide?

The canonical SMILES for 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide is O=C(NCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21)c1cc(Cl)n[nH]c1=O.

What is the InChIKey of 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide?

The InChIKey is OJJKPNKXVIFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N8O3/c20-11-2-1-9(5-12(11)21)7-24-19-26-13-8-25-30(15(13)18(33)27-19)4-3-23-16(31)10-6-14(22)28-29-17(10)32/h1-2,5-6,8H,3-4,7H2,(H,23,31)(H,29,32)(H2,24,26,27,33).

What are the key properties of 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide?

3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide has a molecular weight of 509.74 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]-6-oxo-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 151335592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).