3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide

C25H29N5O2 — CID 59564347

About 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide

3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide (PubChem CID 59564347) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide
• PubChem CID: 59564347
• Molecular Formula: C25H29N5O2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.23
• IUPAC Name: 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2ccccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)c1
• InChI: InChI=1S/C25H29N5O2/c1-18-15-19(2)30(27-18)17-24(31)29-13-11-28(12-14-29)23-10-5-4-9-22(23)20-7-6-8-21(16-20)25(32)26-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,26,32)
• InChIKey: BKTDHNAFXRMGER-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide?

The IUPAC name of 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide (CID 59564347) is 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide.

What is the SMILES notation for 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide?

The canonical SMILES for 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)c1.

What is the InChIKey of 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide?

The InChIKey is BKTDHNAFXRMGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-18-15-19(2)30(27-18)17-24(31)29-13-11-28(12-14-29)23-10-5-4-9-22(23)20-7-6-8-21(16-20)25(32)26-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,26,32).

What are the key properties of 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide?

3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 59564347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).