ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate

C24H17F3N6O3S — CID 19453618

IUPACethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H17F3N6O3S/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34)
InChIKeyWLJJIMPUBWQDNK-UHFFFAOYSA-N
MW526.50 g/mol
LogP5.09
Rot. Bonds6

About ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate

ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate (PubChem CID 19453618) has the molecular formula C24H17F3N6O3S and a molecular weight of 526.50 g/mol. Its IUPAC name is ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate
PubChem CID19453618
Molecular FormulaC24H17F3N6O3S
Molecular Weight526.50 g/mol
Exact Mass526.10
IUPAC Nameethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H17F3N6O3S/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34)
InChIKeyWLJJIMPUBWQDNK-UHFFFAOYSA-N
XLogP5.09
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate (CID 19453618) is ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate?
The InChIKey is WLJJIMPUBWQDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O3S/c1-2-36-23(35)15-13-28-32(14-7-4-3-5-8-14)21(15)30-22(34)17-12-20-29-16(18-9-6-10-37-18)11-19(24(25,26)27)33(20)31-17/h3-13H,2H2,1H3,(H,30,34).
What are the key properties of ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate?
ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate has a molecular weight of 526.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 19453618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).