N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide

C21H21ClN6O2 — CID 118165416

About N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide

N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide (PubChem CID 118165416) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
• PubChem CID: 118165416
• Molecular Formula: C21H21ClN6O2
• Molecular Weight: 424.89 g/mol
• Exact Mass: 424.14
• IUPAC Name: N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide
• SMILES: Cc1cc2n(n1)CCCN2C(=O)CCC(=O)Nc1ccc(-c2ccc(Cl)cc2)nn1
• InChI: InChI=1S/C21H21ClN6O2/c1-14-13-20-27(11-2-12-28(20)26-14)21(30)10-9-19(29)23-18-8-7-17(24-25-18)15-3-5-16(22)6-4-15/h3-8,13H,2,9-12H2,1H3,(H,23,25,29)
• InChIKey: CVYIWUJNIQHEKR-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.89
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide?

The IUPAC name of N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide (CID 118165416) is N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide.

What is the SMILES notation for N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide?

The canonical SMILES for N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide is Cc1cc2n(n1)CCCN2C(=O)CCC(=O)Nc1ccc(-c2ccc(Cl)cc2)nn1.

What is the InChIKey of N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide?

The InChIKey is CVYIWUJNIQHEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-14-13-20-27(11-2-12-28(20)26-14)21(30)10-9-19(29)23-18-8-7-17(24-25-18)15-3-5-16(22)6-4-15/h3-8,13H,2,9-12H2,1H3,(H,23,25,29).

What are the key properties of N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide?

N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide has a molecular weight of 424.89 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-chlorophenyl)pyridazin-3-yl]-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 118165416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).