1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one

C24H26N6O2 — CID 159207842

About 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one

1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one (PubChem CID 159207842) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one
• PubChem CID: 159207842
• Molecular Formula: C24H26N6O2
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.21
• IUPAC Name: 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one
• SMILES: CCCC(=O)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3C3CC3)n(C)n2)cc1OC
• InChI: InChI=1S/C24H26N6O2/c1-4-5-20(31)16-9-8-15(12-21(16)32-3)23-27-24(30(2)29-23)26-19-11-10-18-17(13-25-28-18)22(19)14-6-7-14/h8-14H,4-7H2,1-3H3,(H,25,28)(H,26,27,29)
• InChIKey: KQCKPWBKFLBBGW-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one?

The IUPAC name of 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one (CID 159207842) is 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one.

What is the SMILES notation for 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one?

The canonical SMILES for 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one is CCCC(=O)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3C3CC3)n(C)n2)cc1OC.

What is the InChIKey of 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one?

The InChIKey is KQCKPWBKFLBBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-4-5-20(31)16-9-8-15(12-21(16)32-3)23-27-24(30(2)29-23)26-19-11-10-18-17(13-25-28-18)22(19)14-6-7-14/h8-14H,4-7H2,1-3H3,(H,25,28)(H,26,27,29).

What are the key properties of 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one?

1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one has a molecular weight of 430.51 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one is sourced from PubChem (CID 159207842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).