N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide

C25H20N6OS — CID 118641570

About N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide

N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide (PubChem CID 118641570) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide
• PubChem CID: 118641570
• Molecular Formula: C25H20N6OS
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.14
• IUPAC Name: N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Sc2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3n2)c1
• InChI: InChI=1S/C25H20N6OS/c1-2-22(32)29-19-9-6-10-20(11-19)33-23-14-27-25-24(30-23)21(13-26-25)18-12-28-31(16-18)15-17-7-4-3-5-8-17/h2-14,16H,1,15H2,(H,26,27)(H,29,32)
• InChIKey: OYIVNMNWSXEBQL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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 N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide (CID 118641570) is N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Sc2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3n2)c1.

What is the InChIKey of N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide?

The InChIKey is OYIVNMNWSXEBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS/c1-2-22(32)29-19-9-6-10-20(11-19)33-23-14-27-25-24(30-23)21(13-26-25)18-12-28-31(16-18)15-17-7-4-3-5-8-17/h2-14,16H,1,15H2,(H,26,27)(H,29,32).

What are the key properties of N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide?

N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide has a molecular weight of 452.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[7-(1-benzylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118641570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).