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

C25H20BrF3N4O5S — CID 3123064

IUPACdiethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H20BrF3N4O5S/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/h6-11H,4-5H2,1-3H3,(H,31,34)
InChIKeyJNIQLYOWFPWJLM-UHFFFAOYSA-N
MW625.42 g/mol
LogP6.15
Rot. Bonds7

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

diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3123064) has the molecular formula C25H20BrF3N4O5S and a molecular weight of 625.42 g/mol. Its IUPAC name is diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3123064
Molecular FormulaC25H20BrF3N4O5S
Molecular Weight625.42 g/mol
Exact Mass624.03
IUPAC Namediethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H20BrF3N4O5S/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/h6-11H,4-5H2,1-3H3,(H,31,34)
InChIKeyJNIQLYOWFPWJLM-UHFFFAOYSA-N
XLogP6.15
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.42
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Diethyl 3-methyl-5-({[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-2,4-thiophenedicarboxylate
CID 2884524
Diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 1110905
Propyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1743076
Ethyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5-dimethylthiophene-3-carboxylate
CID 4256870
2-Ethyl 4-propan-2-yl 5-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 3336262
Diethyl 5-({[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 2860105
Isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122968
Ethyl 6-methyl-2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122971
Dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1111206
Methyl 4-ethyl-2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-5-methylthiophene-3-carboxylate
CID 1221190
Ethyl 5-acetyl-2-({[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4-methyl-3-thiophenecarboxylate
CID 1743195
Ethyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1093928

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3123064) is diethyl 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 diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JNIQLYOWFPWJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3N4O5S/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/h6-11H,4-5H2,1-3H3,(H,31,34).
What are the key properties of diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 625.42 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3123064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).