N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide

C26H33N5O — CID 142168727

About N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide

N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide (PubChem CID 142168727) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide.

Molecular Properties

• Compound Name: N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide
• PubChem CID: 142168727
• Molecular Formula: C26H33N5O
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.27
• IUPAC Name: N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide
• SMILES: C=CCCNc1n[nH]c(-c2cccc(C)c2)c1-c1ccc(N(C)CC)c(N(C=O)CC)c1
• InChI: InChI=1S/C26H33N5O/c1-6-9-15-27-26-24(25(28-29-26)21-12-10-11-19(4)16-21)20-13-14-22(30(5)7-2)23(17-20)31(8-3)18-32/h6,10-14,16-18H,1,7-9,15H2,2-5H3,(H2,27,28,29)
• InChIKey: ZHWGLGJYWWLGDX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 64.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide?

The IUPAC name of N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide (CID 142168727) is N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide.

What is the SMILES notation for N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide?

The canonical SMILES for N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide is C=CCCNc1n[nH]c(-c2cccc(C)c2)c1-c1ccc(N(C)CC)c(N(C=O)CC)c1.

What is the InChIKey of N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide?

The InChIKey is ZHWGLGJYWWLGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-6-9-15-27-26-24(25(28-29-26)21-12-10-11-19(4)16-21)20-13-14-22(30(5)7-2)23(17-20)31(8-3)18-32/h6,10-14,16-18H,1,7-9,15H2,2-5H3,(H2,27,28,29).

What are the key properties of N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide?

N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide has a molecular weight of 431.58 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide is sourced from PubChem (CID 142168727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).