(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

C27H34N4O2 — CID 24503279

About (E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 24503279) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• PubChem CID: 24503279
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: (E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• SMILES: COc1ccc(C(CNC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)N(C)C)cc1
• InChI: InChI=1S/C27H34N4O2/c1-19-7-9-22(10-8-19)18-31-21(3)25(20(2)29-31)15-16-27(32)28-17-26(30(4)5)23-11-13-24(33-6)14-12-23/h7-16,26H,17-18H2,1-6H3,(H,28,32)/b16-15+
• InChIKey: PSBDSZVKGFYAPT-FOCLMDBBSA-N
• XLogP: 4.30
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	4.30
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-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The IUPAC name of (E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 24503279) is (E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is COc1ccc(C(CNC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)N(C)C)cc1.

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

The InChIKey is PSBDSZVKGFYAPT-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-19-7-9-22(10-8-19)18-31-21(3)25(20(2)29-31)15-16-27(32)28-17-26(30(4)5)23-11-13-24(33-6)14-12-23/h7-16,26H,17-18H2,1-6H3,(H,28,32)/b16-15+.

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

(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 446.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 24503279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).