ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H21F3N4O4S — CID 2883885

IUPACethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)sc(C)c1C
InChIInChI=1S/C21H21F3N4O4S/c1-4-31-20(30)17-10(2)11(3)33-19(17)26-18(29)13-9-16-25-12(14-6-5-7-32-14)8-15(21(22,23)24)28(16)27-13/h5-7,9,12,15,25H,4,8H2,1-3H3,(H,26,29)
InChIKeyXJXNVIQVFIZFMZ-UHFFFAOYSA-N
MW482.48 g/mol
LogP5.24
Rot. Bonds5

About ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2883885) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2883885
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Nameethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)sc(C)c1C
InChIInChI=1S/C21H21F3N4O4S/c1-4-31-20(30)17-10(2)11(3)33-19(17)26-18(29)13-9-16-25-12(14-6-5-7-32-14)8-15(21(22,23)24)28(16)27-13/h5-7,9,12,15,25H,4,8H2,1-3H3,(H,26,29)
InChIKeyXJXNVIQVFIZFMZ-UHFFFAOYSA-N
XLogP5.24
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

4,5-Dimethyl-2-[(5-thiophen-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carbonyl)-amino]-thiophene-3-carboxylic acid ethyl ester
CID 5095686
(5S,7R)-3-chloro-5-(2-furyl)-N-(2-thienylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127738
5-(2-furyl)-N-(5-methyl-3-isoxazolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2946641
Diethyl 3-methyl-5-({[5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-2,4-thiophenedicarboxylate
CID 5050359
3-chloro-5-(2-furyl)-N-(2-thienylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2883967
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3874208
5-(furan-2-yl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133736
(5R,7S)-3-chloro-5-(2-furyl)-N-(2-thienylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127735
N-(2-furylmethyl)-5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884892
5-(2-furyl)-N-[2-(methylthio)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2945268
5-(2-furyl)-N-(tetrahydro-2-furanylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133738
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2883885) is ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)sc(C)c1C.
What is the InChIKey of ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is XJXNVIQVFIZFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-4-31-20(30)17-10(2)11(3)33-19(17)26-18(29)13-9-16-25-12(14-6-5-7-32-14)8-15(21(22,23)24)28(16)27-13/h5-7,9,12,15,25H,4,8H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 482.48 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2883885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).