3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one

C18H21N7O2 — CID 97190806

About 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one

3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 97190806) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
• PubChem CID: 97190806
• Molecular Formula: C18H21N7O2
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.18
• IUPAC Name: 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
• SMILES: Cn1c(Cn2cccn2)nnc1[C@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1
• InChI: InChI=1S/C18H21N7O2/c1-23-15(12-25-10-4-8-20-25)21-22-16(23)13-5-3-9-24(11-13)18(27)14-6-2-7-19-17(14)26/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3,(H,19,26)/t13-/m0/s1
• InChIKey: FVBSKJBFQCRZLJ-ZDUSSCGKSA-N
• XLogP: 0.77
• TPSA: 101.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?

The IUPAC name of 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one (CID 97190806) is 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one.

What is the SMILES notation for 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?

The canonical SMILES for 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one is Cn1c(Cn2cccn2)nnc1[C@H]1CCCN(C(=O)c2ccc[nH]c2=O)C1.

What is the InChIKey of 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?

The InChIKey is FVBSKJBFQCRZLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-23-15(12-25-10-4-8-20-25)21-22-16(23)13-5-3-9-24(11-13)18(27)14-6-2-7-19-17(14)26/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3,(H,19,26)/t13-/m0/s1.

What are the key properties of 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one?

3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 367.41 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 97190806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).