(5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone

C21H27N7O — CID 126910926

About (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone

(5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone (PubChem CID 126910926) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
• PubChem CID: 126910926
• Molecular Formula: C21H27N7O
• Molecular Weight: 393.50 g/mol
• Exact Mass: 393.23
• IUPAC Name: (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
• SMILES: CC(C)(C)c1cc(C(=O)N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)n[nH]1
• InChI: InChI=1S/C21H27N7O/c1-21(2,3)17-12-16(22-23-17)20(29)27-10-8-14(9-11-27)19-25-24-18-7-6-15(13-4-5-13)26-28(18)19/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,22,23)
• InChIKey: NQUVMZDYIHYSNM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone?

The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone (CID 126910926) is (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone.

What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone?

The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone is CC(C)(C)c1cc(C(=O)N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)n[nH]1.

What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone?

The InChIKey is NQUVMZDYIHYSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-21(2,3)17-12-16(22-23-17)20(29)27-10-8-14(9-11-27)19-25-24-18-7-6-15(13-4-5-13)26-28(18)19/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,22,23).

What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone?

(5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 393.50 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-tert-butyl-1H-pyrazol-3-yl)-[4-(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 126910926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).