dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C27H25ClFN7O7 — CID 158473485

About dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 158473485) has the molecular formula C27H25ClFN7O7 and a molecular weight of 613.99 g/mol. Its IUPAC name is dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
• PubChem CID: 158473485
• Molecular Formula: C27H25ClFN7O7
• Molecular Weight: 613.99 g/mol
• Exact Mass: 613.15
• IUPAC Name: dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
• SMILES: C.COC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nccc2n1.COC(=O)c1cc(C(=O)OC)n2nccc2n1
• InChI: InChI=1S/C16H12ClFN4O3.C10H9N3O4.CH4/c1-25-16(24)12-7-13(22-14(21-12)4-5-20-22)15(23)19-8-9-2-3-11(18)10(17)6-9;1-16-9(14)6-5-7(10(15)17-2)13-8(12-6)3-4-11-13;/h2-7H,8H2,1H3,(H,19,23);3-5H,1-2H3;1H4
• InChIKey: HGQGGIRFILUOTQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 168.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.99
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?

The IUPAC name of dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 158473485) is dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

What is the SMILES notation for dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?

The canonical SMILES for dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is C.COC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2nccc2n1.COC(=O)c1cc(C(=O)OC)n2nccc2n1.

What is the InChIKey of dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?

The InChIKey is HGQGGIRFILUOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O3.C10H9N3O4.CH4/c1-25-16(24)12-7-13(22-14(21-12)4-5-20-22)15(23)19-8-9-2-3-11(18)10(17)6-9;1-16-9(14)6-5-7(10(15)17-2)13-8(12-6)3-4-11-13;/h2-7H,8H2,1H3,(H,19,23);3-5H,1-2H3;1H4.

What are the key properties of dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?

dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 613.99 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 158473485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).