N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

C26H28N4O2 — CID 75903844

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

N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 75903844) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• PubChem CID: 75903844
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• SMILES: Cc1ccc(Cn2nc(C)c(C=CC(=O)Nc3cccc(OCCCC#N)c3)c2C)cc1
• InChI: InChI=1S/C26H28N4O2/c1-19-9-11-22(12-10-19)18-30-21(3)25(20(2)29-30)13-14-26(31)28-23-7-6-8-24(17-23)32-16-5-4-15-27/h6-14,17H,4-5,16,18H2,1-3H3,(H,28,31)
• InChIKey: JKUFXYDBMSQCNY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 75903844) is N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(C=CC(=O)Nc3cccc(OCCCC#N)c3)c2C)cc1.

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

The InChIKey is JKUFXYDBMSQCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-9-11-22(12-10-19)18-30-21(3)25(20(2)29-30)13-14-26(31)28-23-7-6-8-24(17-23)32-16-5-4-15-27/h6-14,17H,4-5,16,18H2,1-3H3,(H,28,31).

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

N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 428.54 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-cyanopropoxy)phenyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 75903844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).