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

C19H16BrF3N4O4 — CID 176734397

About 3-bromo-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-bromo-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 176734397) has the molecular formula C19H16BrF3N4O4 and a molecular weight of 501.26 g/mol. Its IUPAC name is 3-bromo-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-bromo-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: 176734397
• Molecular Formula: C19H16BrF3N4O4
• Molecular Weight: 501.26 g/mol
• Exact Mass: 500.03
• IUPAC Name: 3-bromo-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(Br)c2C1
• InChI: InChI=1S/C19H16BrF3N4O4/c20-16-13-10-26(7-8-27(13)25-17(16)18(30)31)15(29)9-24-14(28)6-3-11-1-4-12(5-2-11)19(21,22)23/h1-6H,7-10H2,(H,24,28)(H,30,31)/b6-3+
• InChIKey: XILJVNPNVBILGZ-ZZXKWVIFSA-N
• XLogP: 2.53
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.26
LogP ≤ 5	2.53
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-bromo-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-bromo-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 176734397) is 3-bromo-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-bromo-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-bromo-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(Br)c2C1.

What is the InChIKey of 3-bromo-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 XILJVNPNVBILGZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H16BrF3N4O4/c20-16-13-10-26(7-8-27(13)25-17(16)18(30)31)15(29)9-24-14(28)6-3-11-1-4-12(5-2-11)19(21,22)23/h1-6H,7-10H2,(H,24,28)(H,30,31)/b6-3+.

What are the key properties of 3-bromo-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-bromo-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 501.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-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 176734397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).