dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H16BrF3N4O5S — CID 1111206

About dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1111206) has the molecular formula C23H16BrF3N4O5S and a molecular weight of 597.37 g/mol. Its IUPAC name is dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 1111206
• Molecular Formula: C23H16BrF3N4O5S
• Molecular Weight: 597.37 g/mol
• Exact Mass: 596.00
• IUPAC Name: dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: COC(=O)c1sc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(C(=O)OC)c1C
• InChI: InChI=1S/C23H16BrF3N4O5S/c1-10-17(21(33)35-2)20(37-18(10)22(34)36-3)29-19(32)14-9-16-28-13(11-4-6-12(24)7-5-11)8-15(23(25,26)27)31(16)30-14/h4-9H,1-3H3,(H,29,32)
• InChIKey: BNXSKLFCGOGJLZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.37
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1111206) is dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(C(=O)OC)c1C.

What is the InChIKey of dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is BNXSKLFCGOGJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3N4O5S/c1-10-17(21(33)35-2)20(37-18(10)22(34)36-3)29-19(32)14-9-16-28-13(11-4-6-12(24)7-5-11)8-15(23(25,26)27)31(16)30-14/h4-9H,1-3H3,(H,29,32).

What are the key properties of dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 597.37 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1111206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).