(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C21H28N6O — CID 24655017

About (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 24655017) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 24655017
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
• SMILES: Cc1nn(C)c(C)c1NC(=O)/C=C/c1cc(C)n(-c2ccnn2C(C)C)c1C
• InChI: InChI=1S/C21H28N6O/c1-13(2)27-20(10-11-22-27)26-14(3)12-18(16(26)5)8-9-19(28)23-21-15(4)24-25(7)17(21)6/h8-13H,1-7H3,(H,23,28)/b9-8+
• InChIKey: YMXYWFPWXGDPJH-CMDGGOBGSA-N
• XLogP: 3.87
• TPSA: 69.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 24655017) is (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1NC(=O)/C=C/c1cc(C)n(-c2ccnn2C(C)C)c1C.

What is the InChIKey of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?

The InChIKey is YMXYWFPWXGDPJH-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H28N6O/c1-13(2)27-20(10-11-22-27)26-14(3)12-18(16(26)5)8-9-19(28)23-21-15(4)24-25(7)17(21)6/h8-13H,1-7H3,(H,23,28)/b9-8+.

What are the key properties of (E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 380.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 24655017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).