2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane

C36H34N12O2 — CID 157448485

About 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane (PubChem CID 157448485) has the molecular formula C36H34N12O2 and a molecular weight of 666.75 g/mol. Its IUPAC name is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane.

Molecular Properties

• Compound Name: 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane
• PubChem CID: 157448485
• Molecular Formula: C36H34N12O2
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.29
• IUPAC Name: 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane
• SMILES: C.Cn1c2ccccc2c(=O)n1-c1cccc(-c2nncn2C2CC2)n1.O=c1c2ccccc2[nH]n1-c1cccc(-c2nncn2C2CC2)n1
• InChI: InChI=1S/C18H16N6O.C17H14N6O.CH4/c1-22-15-7-3-2-5-13(15)18(25)24(22)16-8-4-6-14(20-16)17-21-19-11-23(17)12-9-10-12;24-17-12-4-1-2-5-13(12)21-23(17)15-7-3-6-14(19-15)16-20-18-10-22(16)11-8-9-11;/h2-8,11-12H,9-10H2,1H3;1-7,10-11,21H,8-9H2;1H4
• InChIKey: BSMYYJJGEBNJLX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 151.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane?

The IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane (CID 157448485) is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane.

What is the SMILES notation for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane?

The canonical SMILES for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane is C.Cn1c2ccccc2c(=O)n1-c1cccc(-c2nncn2C2CC2)n1.O=c1c2ccccc2[nH]n1-c1cccc(-c2nncn2C2CC2)n1.

What is the InChIKey of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane?

The InChIKey is BSMYYJJGEBNJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O.C17H14N6O.CH4/c1-22-15-7-3-2-5-13(15)18(25)24(22)16-8-4-6-14(20-16)17-21-19-11-23(17)12-9-10-12;24-17-12-4-1-2-5-13(12)21-23(17)15-7-3-6-14(19-15)16-20-18-10-22(16)11-8-9-11;/h2-8,11-12H,9-10H2,1H3;1-7,10-11,21H,8-9H2;1H4.

What are the key properties of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane?

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane has a molecular weight of 666.75 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indazol-3-one;2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-methylindazol-3-one;methane is sourced from PubChem (CID 157448485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).