(E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C19H17F5N4O2 — CID 172549872

About (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 172549872) has the molecular formula C19H17F5N4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 172549872
• Molecular Formula: C19H17F5N4O2
• Molecular Weight: 428.36 g/mol
• Exact Mass: 428.13
• IUPAC Name: (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(F)F)cc2C1
• InChI: InChI=1S/C19H17F5N4O2/c20-18(21)15-9-14-11-27(7-8-28(14)26-15)17(30)10-25-16(29)6-3-12-1-4-13(5-2-12)19(22,23)24/h1-6,9,18H,7-8,10-11H2,(H,25,29)/b6-3+
• InChIKey: ULALVKVMLJOBFN-ZZXKWVIFSA-N
• XLogP: 3.01
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.36
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
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)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 172549872) is (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(F)F)cc2C1.

What is the InChIKey of (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ULALVKVMLJOBFN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H17F5N4O2/c20-18(21)15-9-14-11-27(7-8-28(14)26-15)17(30)10-25-16(29)6-3-12-1-4-13(5-2-12)19(22,23)24/h1-6,9,18H,7-8,10-11H2,(H,25,29)/b6-3+.

What are the key properties of (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 428.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2-(difluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 172549872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).