1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

C27H28N6O3 — CID 45161297

About 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 45161297) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 45161297
• Molecular Formula: C27H28N6O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.22
• IUPAC Name: 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: CC(C(=O)N1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1)c1n[nH]c(=O)c2ccccc12
• InChI: InChI=1S/C27H28N6O3/c1-17(23-19-11-7-8-12-20(19)25(34)29-28-23)26(35)32-14-13-22-21(16-32)24(27(36)31(2)3)30-33(22)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,29,34)
• InChIKey: QSUXPEMHXFIWIJ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 45161297) is 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is CC(C(=O)N1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1)c1n[nH]c(=O)c2ccccc12.

What is the InChIKey of 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is QSUXPEMHXFIWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-17(23-19-11-7-8-12-20(19)25(34)29-28-23)26(35)32-14-13-22-21(16-32)24(27(36)31(2)3)30-33(22)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,29,34).

What are the key properties of 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?

1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 45161297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).