diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C25H24BrF3N4O5S — CID 3251392

About diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3251392) has the molecular formula C25H24BrF3N4O5S and a molecular weight of 629.45 g/mol. Its IUPAC name is diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 3251392
• Molecular Formula: C25H24BrF3N4O5S
• Molecular Weight: 629.45 g/mol
• Exact Mass: 628.06
• IUPAC Name: diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Br)cc2)N3)c(C(=O)OCC)c1C
• InChI: InChI=1S/C25H24BrF3N4O5S/c1-4-37-23(35)19-12(3)20(24(36)38-5-2)39-22(19)31-21(34)16-11-18-30-15(13-6-8-14(26)9-7-13)10-17(25(27,28)29)33(18)32-16/h6-9,11,15,17,30H,4-5,10H2,1-3H3,(H,31,34)
• InChIKey: PHXSKOWBJMPHGG-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.45
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3251392) is diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc(Br)cc2)N3)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is PHXSKOWBJMPHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3N4O5S/c1-4-37-23(35)19-12(3)20(24(36)38-5-2)39-22(19)31-21(34)16-11-18-30-15(13-6-8-14(26)9-7-13)10-17(25(27,28)29)33(18)32-16/h6-9,11,15,17,30H,4-5,10H2,1-3H3,(H,31,34).

What are the key properties of diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 629.45 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3251392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).