(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one

C21H27F3N4O — CID 24652487

About (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 24652487) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 24652487
• Molecular Formula: C21H27F3N4O
• Molecular Weight: 408.47 g/mol
• Exact Mass: 408.21
• IUPAC Name: (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCCC(C(F)(F)F)C2)c(C)n1-c1ccnn1C(C)C
• InChI: InChI=1S/C21H27F3N4O/c1-14(2)28-19(9-10-25-28)27-15(3)12-17(16(27)4)7-8-20(29)26-11-5-6-18(13-26)21(22,23)24/h7-10,12,14,18H,5-6,11,13H2,1-4H3/b8-7+
• InChIKey: VUVPTNQEINMVMU-BQYQJAHWSA-N
• XLogP: 4.69
• TPSA: 43.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.47
LogP ≤ 5	4.69
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 (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (CID 24652487) is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCCC(C(F)(F)F)C2)c(C)n1-c1ccnn1C(C)C.

What is the InChIKey of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is VUVPTNQEINMVMU-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-14(2)28-19(9-10-25-28)27-15(3)12-17(16(27)4)7-8-20(29)26-11-5-6-18(13-26)21(22,23)24/h7-10,12,14,18H,5-6,11,13H2,1-4H3/b8-7+.

What are the key properties of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 408.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 24652487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).