1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one

C24H23N3O2 — CID 24501752

About 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one

1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one (PubChem CID 24501752) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one
• PubChem CID: 24501752
• Molecular Formula: C24H23N3O2
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.18
• IUPAC Name: 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one
• SMILES: Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1cccc(N2CCCC2=O)c1
• InChI: InChI=1S/C24H23N3O2/c1-17-22(18(2)27(25-17)20-9-4-3-5-10-20)13-14-23(28)19-8-6-11-21(16-19)26-15-7-12-24(26)29/h3-6,8-11,13-14,16H,7,12,15H2,1-2H3/b14-13+
• InChIKey: OXILOFFKHIYTJI-BUHFOSPRSA-N
• XLogP: 4.51
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one (CID 24501752) is 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1cccc(N2CCCC2=O)c1.

What is the InChIKey of 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one?

The InChIKey is OXILOFFKHIYTJI-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-17-22(18(2)27(25-17)20-9-4-3-5-10-20)13-14-23(28)19-8-6-11-21(16-19)26-15-7-12-24(26)29/h3-6,8-11,13-14,16H,7,12,15H2,1-2H3/b14-13+.

What are the key properties of 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one?

1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one has a molecular weight of 385.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 24501752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).