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

C25H23BrClF3N4O5S — CID 4677099

IUPACdiethyl 5-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3c(c2Cl)NC(c2ccc(Br)cc2)CC3C(F)(F)F)c(C(=O)OCC)c1C
InChIInChI=1S/C25H23BrClF3N4O5S/c1-4-38-23(36)16-11(3)19(24(37)39-5-2)40-22(16)32-21(35)18-17(27)20-31-14(12-6-8-13(26)9-7-12)10-15(25(28,29)30)34(20)33-18/h6-9,14-15,31H,4-5,10H2,1-3H3,(H,32,35)
InChIKeySZKHMKSSOHCFGQ-UHFFFAOYSA-N
MW663.90 g/mol
LogP6.93
Rot. Bonds7

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

diethyl 5-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4677099) has the molecular formula C25H23BrClF3N4O5S and a molecular weight of 663.90 g/mol. Its IUPAC name is diethyl 5-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4677099
Molecular FormulaC25H23BrClF3N4O5S
Molecular Weight663.90 g/mol
Exact Mass662.02
IUPAC Namediethyl 5-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3c(c2Cl)NC(c2ccc(Br)cc2)CC3C(F)(F)F)c(C(=O)OCC)c1C
InChIInChI=1S/C25H23BrClF3N4O5S/c1-4-38-23(36)16-11(3)19(24(37)39-5-2)40-22(16)32-21(35)18-17(27)20-31-14(12-6-8-13(26)9-7-12)10-15(25(28,29)30)34(20)33-18/h6-9,14-15,31H,4-5,10H2,1-3H3,(H,32,35)
InChIKeySZKHMKSSOHCFGQ-UHFFFAOYSA-N
XLogP6.93
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[5-(4-bromophenyl)-3-chloro-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)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4677099) is diethyl 5-[[5-(4-bromophenyl)-3-chloro-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)-3-chloro-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)-3-chloro-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)c2nn3c(c2Cl)NC(c2ccc(Br)cc2)CC3C(F)(F)F)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SZKHMKSSOHCFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClF3N4O5S/c1-4-38-23(36)16-11(3)19(24(37)39-5-2)40-22(16)32-21(35)18-17(27)20-31-14(12-6-8-13(26)9-7-12)10-15(25(28,29)30)34(20)33-18/h6-9,14-15,31H,4-5,10H2,1-3H3,(H,32,35).
What are the key properties of diethyl 5-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 663.90 g/mol, XLogP of 6.93, 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)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4677099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).