5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

C18H17F5N4O4S — CID 176734400

About 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 176734400) has the molecular formula C18H17F5N4O4S and a molecular weight of 480.42 g/mol. Its IUPAC name is 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• PubChem CID: 176734400
• Molecular Formula: C18H17F5N4O4S
• Molecular Weight: 480.42 g/mol
• Exact Mass: 480.09
• IUPAC Name: 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• SMILES: O=C(/C=C/c1ccc(S(F)(F)(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(=O)O)cc2C1
• InChI: InChI=1S/C18H17F5N4O4S/c19-32(20,21,22,23)14-4-1-12(2-5-14)3-6-16(28)24-10-17(29)26-7-8-27-13(11-26)9-15(25-27)18(30)31/h1-6,9H,7-8,10-11H2,(H,24,28)(H,30,31)/b6-3+
• InChIKey: CEFZDGSHPMGPNL-ZZXKWVIFSA-N
• XLogP: 3.41
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.42
LogP ≤ 5	3.41
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 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 176734400) is 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is O=C(/C=C/c1ccc(S(F)(F)(F)(F)F)cc1)NCC(=O)N1CCn2nc(C(=O)O)cc2C1.

What is the InChIKey of 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?

The InChIKey is CEFZDGSHPMGPNL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H17F5N4O4S/c19-32(20,21,22,23)14-4-1-12(2-5-14)3-6-16(28)24-10-17(29)26-7-8-27-13(11-26)9-15(25-27)18(30)31/h1-6,9H,7-8,10-11H2,(H,24,28)(H,30,31)/b6-3+.

What are the key properties of 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid?

5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 480.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(E)-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enoyl]amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 176734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).