5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate

C67H60F4N18O22 — CID 161229471

About 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate

5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate (PubChem CID 161229471) has the molecular formula C67H60F4N18O22 and a molecular weight of 1545.31 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate
• PubChem CID: 161229471
• Molecular Formula: C67H60F4N18O22
• Molecular Weight: 1545.31 g/mol
• Exact Mass: 1544.41
• IUPAC Name: 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate
• SMILES: COC(=O)C1=NCC(N)=C1.COC(=O)C1=NCC([N+](=O)[O-])=C1.COC(=O)c1cc(C)n2nc(C(=O)OC)cc2n1.COC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)O)n2n1.COC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C)n2n1.COC(=O)c1cc2nc(C(=O)O)cc(C)n2n1
• InChI: InChI=1S/C17H12F2N4O5.C17H14F2N4O3.C11H11N3O4.C10H9N3O4.C6H6N2O4.C6H8N2O2/c1-28-17(27)12-6-14-21-11(5-13(16(25)26)23(14)22-12)15(24)20-7-8-2-3-9(18)10(19)4-8;1-9-5-13(21-15-7-14(17(25)26-2)22-23(9)15)16(24)20-8-10-3-4-11(18)12(19)6-10;1-6-4-7(10(15)17-2)12-9-5-8(11(16)18-3)13-14(6)9;1-5-3-6(9(14)15)11-8-4-7(10(16)17-2)12-13(5)8;1-12-6(9)5-2-4(3-7-5)8(10)11;1-10-6(9)5-2-4(7)3-8-5/h2-6H,7H2,1H3,(H,20,24)(H,25,26);3-7H,8H2,1-2H3,(H,20,24);4-5H,1-3H3;3-4H,1-2H3,(H,14,15);2H,3H2,1H3;2H,3,7H2,1H3
• InChIKey: INOLIHHJARICPM-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 531.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1545.31
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate?

The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate (CID 161229471) is 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate.

What is the SMILES notation for 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate?

The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate is COC(=O)C1=NCC(N)=C1.COC(=O)C1=NCC([N+](=O)[O-])=C1.COC(=O)c1cc(C)n2nc(C(=O)OC)cc2n1.COC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C(=O)O)n2n1.COC(=O)c1cc2nc(C(=O)NCc3ccc(F)c(F)c3)cc(C)n2n1.COC(=O)c1cc2nc(C(=O)O)cc(C)n2n1.

What is the InChIKey of 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate?

The InChIKey is INOLIHHJARICPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O5.C17H14F2N4O3.C11H11N3O4.C10H9N3O4.C6H6N2O4.C6H8N2O2/c1-28-17(27)12-6-14-21-11(5-13(16(25)26)23(14)22-12)15(24)20-7-8-2-3-9(18)10(19)4-8;1-9-5-13(21-15-7-14(17(25)26-2)22-23(9)15)16(24)20-8-10-3-4-11(18)12(19)6-10;1-6-4-7(10(15)17-2)12-9-5-8(11(16)18-3)13-14(6)9;1-5-3-6(9(14)15)11-8-4-7(10(16)17-2)12-13(5)8;1-12-6(9)5-2-4(3-7-5)8(10)11;1-10-6(9)5-2-4(7)3-8-5/h2-6H,7H2,1H3,(H,20,24)(H,25,26);3-7H,8H2,1-2H3,(H,20,24);4-5H,1-3H3;3-4H,1-2H3,(H,14,15);2H,3H2,1H3;2H,3,7H2,1H3.

What are the key properties of 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate?

5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate has a molecular weight of 1545.31 g/mol, XLogP of 3.82, 16 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;dimethyl 7-methylpyrazolo[1,5-a]pyrimidine-2,5-dicarboxylate;2-methoxycarbonyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 3-amino-2H-pyrrole-5-carboxylate;methyl 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate;methyl 3-nitro-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 161229471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).