2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C23H25N7O2 — CID 42954920

About 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42954920) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 42954920
• Molecular Formula: C23H25N7O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.21
• IUPAC Name: 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: Cc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1CCn1nc2ccccn2c1=O
• InChI: InChI=1S/C23H25N7O2/c1-16-20(17(2)30(25-16)18-8-4-3-5-9-18)21-22(31)24-11-13-27(21)14-15-29-23(32)28-12-7-6-10-19(28)26-29/h3-10,12,21H,11,13-15H2,1-2H3,(H,24,31)
• InChIKey: YIVOMNRCNOXLFN-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The IUPAC name of 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42954920) is 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

What is the SMILES notation for 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1CCn1nc2ccccn2c1=O.

What is the InChIKey of 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The InChIKey is YIVOMNRCNOXLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-16-20(17(2)30(25-16)18-8-4-3-5-9-18)21-22(31)24-11-13-27(21)14-15-29-23(32)28-12-7-6-10-19(28)26-29/h3-10,12,21H,11,13-15H2,1-2H3,(H,24,31).

What are the key properties of 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?

2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 431.50 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 42954920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).