2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide

C30H26N4O2 — CID 4700033

About 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide

2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 4700033) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
• PubChem CID: 4700033
• Molecular Formula: C30H26N4O2
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.21
• IUPAC Name: 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
• SMILES: C=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(C)cc2)c1
• InChI: InChI=1S/C30H26N4O2/c1-3-16-32-30(35)25(19-31)17-26-20-34(27-9-5-4-6-10-27)33-29(26)24-8-7-11-28(18-24)36-21-23-14-12-22(2)13-15-23/h3-15,17-18,20H,1,16,21H2,2H3,(H,32,35)
• InChIKey: KCNGZLUFYYQVGY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?

The IUPAC name of 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide (CID 4700033) is 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(C)cc2)c1.

What is the InChIKey of 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?

The InChIKey is KCNGZLUFYYQVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-3-16-32-30(35)25(19-31)17-26-20-34(27-9-5-4-6-10-27)33-29(26)24-8-7-11-28(18-24)36-21-23-14-12-22(2)13-15-23/h3-15,17-18,20H,1,16,21H2,2H3,(H,32,35).

What are the key properties of 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide?

2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 474.56 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 4700033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).