3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

C25H20F4N4O4 — CID 176734395

About 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 176734395) has the molecular formula C25H20F4N4O4 and a molecular weight of 516.45 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• PubChem CID: 176734395
• Molecular Formula: C25H20F4N4O4
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.14
• IUPAC Name: 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(=O)O)c(-c3ccc(F)cc3)c2C1
• InChI: InChI=1S/C25H20F4N4O4/c26-18-8-4-16(5-9-18)22-19-14-32(11-12-33(19)31-23(22)24(36)37)21(35)13-30-20(34)10-3-15-1-6-17(7-2-15)25(27,28)29/h1-10H,11-14H2,(H,30,34)(H,36,37)/b10-3+
• InChIKey: UQVWYIAOODSBTL-XCVCLJGOSA-N
• XLogP: 3.58
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
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 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?

The IUPAC name of 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 176734395) is 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.

What is the SMILES notation for 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?

The canonical SMILES for 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(=O)O)c(-c3ccc(F)cc3)c2C1.

What is the InChIKey of 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?

The InChIKey is UQVWYIAOODSBTL-XCVCLJGOSA-N. The full InChI is InChI=1S/C25H20F4N4O4/c26-18-8-4-16(5-9-18)22-19-14-32(11-12-33(19)31-23(22)24(36)37)21(35)13-30-20(34)10-3-15-1-6-17(7-2-15)25(27,28)29/h1-10H,11-14H2,(H,30,34)(H,36,37)/b10-3+.

What are the key properties of 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?

3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 516.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-5-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 176734395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).