(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one

C₆₀H₆₃N₉O₄ — CID 158005518

About (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one

(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one (PubChem CID 158005518) has the molecular formula C₆₀H₆₃N₉O₄ and a molecular weight of 974.22 g/mol. Its IUPAC name is (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
• PubChem CID: 158005518
• Molecular Formula: C₆₀H₆₃N₉O₄
• Molecular Weight: 974.22 g/mol
• Exact Mass: 973.50
• IUPAC Name: (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
• SMILES: Cc1ccc(CC(=O)/C=C/c2cnn(C)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(C/C=C/c3ccccc3)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(CCOc3ccccc3)c2)c(N)c1
• InChI: InChI=1S/C23H23N3O.C22H23N3O2.C15H17N3O/c1-18-9-11-21(23(24)14-18)15-22(27)12-10-20-16-25-26(17-20)13-5-8-19-6-3-2-4-7-19;1-17-7-9-19(22(23)13-17)14-20(26)10-8-18-15-24-25(16-18)11-12-27-21-5-3-2-4-6-21;1-11-3-5-13(15(16)7-11)8-14(19)6-4-12-9-17-18(2)10-12/h2-12,14,16-17H,13,15,24H2,1H3;2-10,13,15-16H,11-12,14,23H2,1H3;3-7,9-10H,8,16H2,1-2H3/b8-5+,12-10+;10-8+;6-4+
• InChIKey: FEGACQUXZMTTJC-RUVMXRHASA-N
• XLogP: 10.13
• TPSA: 191.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.22
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?

The IUPAC name of (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one (CID 158005518) is (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one.

What is the SMILES notation for (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?

The canonical SMILES for (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one is Cc1ccc(CC(=O)/C=C/c2cnn(C)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(C/C=C/c3ccccc3)c2)c(N)c1.Cc1ccc(CC(=O)/C=C/c2cnn(CCOc3ccccc3)c2)c(N)c1.

What is the InChIKey of (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?

The InChIKey is FEGACQUXZMTTJC-RUVMXRHASA-N. The full InChI is InChI=1S/C23H23N3O.C22H23N3O2.C15H17N3O/c1-18-9-11-21(23(24)14-18)15-22(27)12-10-20-16-25-26(17-20)13-5-8-19-6-3-2-4-7-19;1-17-7-9-19(22(23)13-17)14-20(26)10-8-18-15-24-25(16-18)11-12-27-21-5-3-2-4-6-21;1-11-3-5-13(15(16)7-11)8-14(19)6-4-12-9-17-18(2)10-12/h2-12,14,16-17H,13,15,24H2,1H3;2-10,13,15-16H,11-12,14,23H2,1H3;3-7,9-10H,8,16H2,1-2H3/b8-5+,12-10+;10-8+;6-4+.

What are the key properties of (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one?

(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one has a molecular weight of 974.22 g/mol, XLogP of 10.13, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one is sourced from PubChem (CID 158005518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158005518 — identifiers, structure, computed properties (public domain)

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