2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide

C25H35N5O2 — CID 55428056

About 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 55428056) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 55428056
• Molecular Formula: C25H35N5O2
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.28
• IUPAC Name: 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
• SMILES: Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(CC(=O)NC(C)C)CC3)c2C)cc1
• InChI: InChI=1S/C25H35N5O2/c1-18(2)26-24(31)17-28-12-14-29(15-13-28)25(32)11-10-23-20(4)27-30(21(23)5)16-22-8-6-19(3)7-9-22/h6-11,18H,12-17H2,1-5H3,(H,26,31)/b11-10+
• InChIKey: KEPRLVJETASTTQ-ZHACJKMWSA-N
• XLogP: 2.54
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 55428056) is 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(CC(=O)NC(C)C)CC3)c2C)cc1.

What is the InChIKey of 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide?

The InChIKey is KEPRLVJETASTTQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-18(2)26-24(31)17-28-12-14-29(15-13-28)25(32)11-10-23-20(4)27-30(21(23)5)16-22-8-6-19(3)7-9-22/h6-11,18H,12-17H2,1-5H3,(H,26,31)/b11-10+.

What are the key properties of 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide?

2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 437.59 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 55428056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).