5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C22H28N6O3 — CID 91920105

About 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 91920105) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
• PubChem CID: 91920105
• Molecular Formula: C22H28N6O3
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.22
• IUPAC Name: 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
• SMILES: COc1cccc(-c2cc(C(=O)N3CCC(c4nn(C)c(=O)n4C(C)C)CC3)[nH]n2)c1
• InChI: InChI=1S/C22H28N6O3/c1-14(2)28-20(25-26(3)22(28)30)15-8-10-27(11-9-15)21(29)19-13-18(23-24-19)16-6-5-7-17(12-16)31-4/h5-7,12-15H,8-11H2,1-4H3,(H,23,24)
• InChIKey: SSEBWOSUSSYGCH-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 98.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?

The IUPAC name of 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 91920105) is 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

What is the SMILES notation for 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?

The canonical SMILES for 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is COc1cccc(-c2cc(C(=O)N3CCC(c4nn(C)c(=O)n4C(C)C)CC3)[nH]n2)c1.

What is the InChIKey of 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?

The InChIKey is SSEBWOSUSSYGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-14(2)28-20(25-26(3)22(28)30)15-8-10-27(11-9-15)21(29)19-13-18(23-24-19)16-6-5-7-17(12-16)31-4/h5-7,12-15H,8-11H2,1-4H3,(H,23,24).

What are the key properties of 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?

5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 424.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 91920105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).