3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide

C26H24ClN5O3 — CID 170596437

About 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide

3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide (PubChem CID 170596437) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide
• PubChem CID: 170596437
• Molecular Formula: C26H24ClN5O3
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.16
• IUPAC Name: 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide
• SMILES: CC(=O)Nc1cccc(C(=O)Nc2cc(-c3ccc(NC(=O)C4=CCCC=C4Cl)cc3)nn2C)c1
• InChI: InChI=1S/C26H24ClN5O3/c1-16(33)28-20-7-5-6-18(14-20)25(34)30-24-15-23(31-32(24)2)17-10-12-19(13-11-17)29-26(35)21-8-3-4-9-22(21)27/h5-15H,3-4H2,1-2H3,(H,28,33)(H,29,35)(H,30,34)
• InChIKey: WKOQFBCAVMOTJI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

The IUPAC name of 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide (CID 170596437) is 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide.

What is the SMILES notation for 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

The canonical SMILES for 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide is CC(=O)Nc1cccc(C(=O)Nc2cc(-c3ccc(NC(=O)C4=CCCC=C4Cl)cc3)nn2C)c1.

What is the InChIKey of 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

The InChIKey is WKOQFBCAVMOTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-16(33)28-20-7-5-6-18(14-20)25(34)30-24-15-23(31-32(24)2)17-10-12-19(13-11-17)29-26(35)21-8-3-4-9-22(21)27/h5-15H,3-4H2,1-2H3,(H,28,33)(H,29,35)(H,30,34).

What are the key properties of 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide has a molecular weight of 489.96 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 170596437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).