N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C₃₂H₃₃ClN₈O₃ — CID 155101716

About N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155101716) has the molecular formula C₃₂H₃₃ClN₈O₃ and a molecular weight of 613.12 g/mol. Its IUPAC name is N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155101716
• Molecular Formula: C₃₂H₃₃ClN₈O₃
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.24
• IUPAC Name: N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: CN(C)Cc1cc(-c2ccc(Cl)c(CC(NC(=O)c3ccnn3C)C(=O)Nc3ccc(-c4nncn4C)cc3)c2)ccc1O
• InChI: InChI=1S/C32H33ClN8O3/c1-39(2)18-24-16-22(8-12-29(24)42)21-7-11-26(33)23(15-21)17-27(37-32(44)28-13-14-35-41(28)4)31(43)36-25-9-5-20(6-10-25)30-38-34-19-40(30)3/h5-16,19,27,42H,17-18H2,1-4H3,(H,36,43)(H,37,44)
• InChIKey: HEIIYHPCYTWLKT-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 130.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155101716) is N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is CN(C)Cc1cc(-c2ccc(Cl)c(CC(NC(=O)c3ccnn3C)C(=O)Nc3ccc(-c4nncn4C)cc3)c2)ccc1O.

What is the InChIKey of N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The InChIKey is HEIIYHPCYTWLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O3/c1-39(2)18-24-16-22(8-12-29(24)42)21-7-11-26(33)23(15-21)17-27(37-32(44)28-13-14-35-41(28)4)31(43)36-25-9-5-20(6-10-25)30-38-34-19-40(30)3/h5-16,19,27,42H,17-18H2,1-4H3,(H,36,43)(H,37,44).

What are the key properties of N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 613.12 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-5-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155101716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155101716 — identifiers, structure, computed properties (public domain)

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