2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate

C21H21F3N4O5S — CID 19449329

IUPAC2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)sc(C(=O)OCC)c1C
InChIInChI=1S/C21H21F3N4O5S/c1-5-7-33-19(30)15-11(4)16(20(31)32-6-2)34-18(15)26-17(29)12-9-14-25-10(3)8-13(21(22,23)24)28(14)27-12/h8-9H,5-7H2,1-4H3,(H,26,29)
InChIKeyKGXBGVWERRTPPG-UHFFFAOYSA-N
MW498.48 g/mol
LogP4.42
Rot. Bonds7

About 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19449329) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19449329
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC Name2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)sc(C(=O)OCC)c1C
InChIInChI=1S/C21H21F3N4O5S/c1-5-7-33-19(30)15-11(4)16(20(31)32-6-2)34-18(15)26-17(29)12-9-14-25-10(3)8-13(21(22,23)24)28(14)27-12/h8-9H,5-7H2,1-4H3,(H,26,29)
InChIKeyKGXBGVWERRTPPG-UHFFFAOYSA-N
XLogP4.42
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
CID 19455787
ethyl 5-carbamoyl-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
CID 19455790
2-O-ethyl 4-O-propan-2-yl 5-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19447372
propyl 2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19455789
2-O-methyl 4-O-propyl 5-[[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19453891
methyl 2-[[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19466239
2-O-ethyl 4-O-propyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19440621
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480958
2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516524
methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
CID 19453628
2-O-ethyl 4-O-propyl 5-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19511252
propyl 5-carbamoyl-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19279603

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19449329) is 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is KGXBGVWERRTPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c1-5-7-33-19(30)15-11(4)16(20(31)32-6-2)34-18(15)26-17(29)12-9-14-25-10(3)8-13(21(22,23)24)28(14)27-12/h8-9H,5-7H2,1-4H3,(H,26,29).
What are the key properties of 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 498.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19449329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).