diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H22F3N3O5S — CID 19520860

IUPACdiethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H22F3N3O5S/c1-4-30-18(28)15-10(3)16(19(29)31-5-2)32-17(15)24-14(27)9-26-12(11-6-7-11)8-13(25-26)20(21,22)23/h8,11H,4-7,9H2,1-3H3,(H,24,27)
InChIKeyQOODSJRUKKYQIU-UHFFFAOYSA-N
MW473.47 g/mol
LogP4.14
Rot. Bonds8

About diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19520860) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19520860
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Namediethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H22F3N3O5S/c1-4-30-18(28)15-10(3)16(19(29)31-5-2)32-17(15)24-14(27)9-26-12(11-6-7-11)8-13(25-26)20(21,22)23/h8,11H,4-7,9H2,1-3H3,(H,24,27)
InChIKeyQOODSJRUKKYQIU-UHFFFAOYSA-N
XLogP4.14
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563852
dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19563840
propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563850
propan-2-yl 2-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19520867
ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
CID 19526296
2-O-ethyl 4-O-propyl 5-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516524
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19530779
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methylphenyl)acetamide
CID 4766015
propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19519693
dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19530182
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 19526362
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19520860) is diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is QOODSJRUKKYQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-4-30-18(28)15-10(3)16(19(29)31-5-2)32-17(15)24-14(27)9-26-12(11-6-7-11)8-13(25-26)20(21,22)23/h8,11H,4-7,9H2,1-3H3,(H,24,27).
What are the key properties of diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 473.47 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19520860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).