2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate

C₆₅H₇₁N₁₃O₈ — CID 158332551

About 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate

2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate (PubChem CID 158332551) has the molecular formula C₆₅H₇₁N₁₃O₈ and a molecular weight of 1162.37 g/mol. Its IUPAC name is 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate
• PubChem CID: 158332551
• Molecular Formula: C₆₅H₇₁N₁₃O₈
• Molecular Weight: 1162.37 g/mol
• Exact Mass: 1161.55
• IUPAC Name: 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate
• SMILES: C/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(=O)O.C/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(N)=O.CCOC(=O)/C(C)=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1
• InChI: InChI=1S/C23H26N4O3.C21H23N5O2.C21H22N4O3/c1-7-30-23(29)15(3)11-17-8-9-18(14(2)10-17)19-13-21-24-20(22(28)26(5)6)12-16(4)27(21)25-19;1-12-8-15(9-13(2)20(22)27)6-7-16(12)17-11-19-23-18(21(28)25(4)5)10-14(3)26(19)24-17;1-12-8-15(9-13(2)21(27)28)6-7-16(12)17-11-19-22-18(20(26)24(4)5)10-14(3)25(19)23-17/h8-13H,7H2,1-6H3;6-11H,1-5H3,(H2,22,27);6-11H,1-5H3,(H,27,28)/b15-11+;2*13-9+
• InChIKey: GQEMOXPOAXQZGC-QVEIQUHSSA-N
• XLogP: 9.49
• TPSA: 258.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.37
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?

The IUPAC name of 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate (CID 158332551) is 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate is C/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(=O)O.C/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(N)=O.CCOC(=O)/C(C)=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1.

What is the InChIKey of 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?

The InChIKey is GQEMOXPOAXQZGC-QVEIQUHSSA-N. The full InChI is InChI=1S/C23H26N4O3.C21H23N5O2.C21H22N4O3/c1-7-30-23(29)15(3)11-17-8-9-18(14(2)10-17)19-13-21-24-20(22(28)26(5)6)12-16(4)27(21)25-19;1-12-8-15(9-13(2)20(22)27)6-7-16(12)17-11-19-23-18(21(28)25(4)5)10-14(3)26(19)24-17;1-12-8-15(9-13(2)21(27)28)6-7-16(12)17-11-19-22-18(20(26)24(4)5)10-14(3)25(19)23-17/h8-13H,7H2,1-6H3;6-11H,1-5H3,(H2,22,27);6-11H,1-5H3,(H,27,28)/b15-11+;2*13-9+.

What are the key properties of 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?

2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate has a molecular weight of 1162.37 g/mol, XLogP of 9.49, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 158332551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158332551 — identifiers, structure, computed properties (public domain)

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