(E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol

C₁₉H₂₁N₃O₂S — CID 155713771

About (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol

(E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol (PubChem CID 155713771) has the molecular formula C₁₉H₂₁N₃O₂S and a molecular weight of 355.46 g/mol. Its IUPAC name is (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol.

Molecular Properties

• Compound Name: (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol
• PubChem CID: 155713771
• Molecular Formula: C₁₉H₂₁N₃O₂S
• Molecular Weight: 355.46 g/mol
• Exact Mass: 355.14
• IUPAC Name: (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol
• SMILES: CS.Cc1cccc(-n2ncc3cc(C)c(NC(=O)/C=C/O)cc32)c1
• InChI: InChI=1S/C18H17N3O2.CH4S/c1-12-4-3-5-15(8-12)21-17-10-16(20-18(23)6-7-22)13(2)9-14(17)11-19-21;1-2/h3-11,22H,1-2H3,(H,20,23);2H,1H3/b7-6+
• InChIKey: YPJBQYQZRJEASY-UHDJGPCESA-N
• XLogP: 4.20
• TPSA: 67.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.46
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol?

The IUPAC name of (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol (CID 155713771) is (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol.

What is the SMILES notation for (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol?

The canonical SMILES for (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol is CS.Cc1cccc(-n2ncc3cc(C)c(NC(=O)/C=C/O)cc32)c1.

What is the InChIKey of (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol?

The InChIKey is YPJBQYQZRJEASY-UHDJGPCESA-N. The full InChI is InChI=1S/C18H17N3O2.CH4S/c1-12-4-3-5-15(8-12)21-17-10-16(20-18(23)6-7-22)13(2)9-14(17)11-19-21;1-2/h3-11,22H,1-2H3,(H,20,23);2H,1H3/b7-6+;.

What are the key properties of (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol?

(E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol has a molecular weight of 355.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-hydroxy-N-[5-methyl-1-(3-methylphenyl)indazol-6-yl]prop-2-enamide;methanethiol is sourced from PubChem (CID 155713771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155713771 — identifiers, structure, computed properties (public domain)

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