(E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

C26H31N3O3 — CID 24659416

About (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

(E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (PubChem CID 24659416) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
• PubChem CID: 24659416
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)ccc1OCC(C)C
• InChI: InChI=1S/C26H31N3O3/c1-17(2)16-32-23-13-9-21(15-24(23)31-6)10-14-25(30)27-26-19(4)28-29(20(26)5)22-11-7-18(3)8-12-22/h7-15,17H,16H2,1-6H3,(H,27,30)/b14-10+
• InChIKey: JVJMBRDJTZUFQB-GXDHUFHOSA-N
• XLogP: 5.49
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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 (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (CID 24659416) is (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)ccc1OCC(C)C.

What is the InChIKey of (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?

The InChIKey is JVJMBRDJTZUFQB-GXDHUFHOSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17(2)16-32-23-13-9-21(15-24(23)31-6)10-14-25(30)27-26-19(4)28-29(20(26)5)22-11-7-18(3)8-12-22/h7-15,17H,16H2,1-6H3,(H,27,30)/b14-10+.

What are the key properties of (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?

(E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide has a molecular weight of 433.55 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 24659416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).