ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate

C20H21ClF3N3O4S — CID 19554408

IUPACethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)sc(C(C)=O)c1C
InChIInChI=1S/C20H21ClF3N3O4S/c1-4-31-19(30)13-9(2)16(10(3)28)32-18(13)25-12(29)7-8-27-15(11-5-6-11)14(21)17(26-27)20(22,23)24/h11H,4-8H2,1-3H3,(H,25,29)
InChIKeyUTZLFCVTWCFWHC-UHFFFAOYSA-N
MW491.92 g/mol
LogP5.21
Rot. Bonds8

About ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19554408) has the molecular formula C20H21ClF3N3O4S and a molecular weight of 491.92 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID19554408
Molecular FormulaC20H21ClF3N3O4S
Molecular Weight491.92 g/mol
Exact Mass491.09
IUPAC Nameethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)sc(C(C)=O)c1C
InChIInChI=1S/C20H21ClF3N3O4S/c1-4-31-19(30)13-9(2)16(10(3)28)32-18(13)25-12(29)7-8-27-15(11-5-6-11)14(21)17(26-27)20(22,23)24/h11H,4-8H2,1-3H3,(H,25,29)
InChIKeyUTZLFCVTWCFWHC-UHFFFAOYSA-N
XLogP5.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.92
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19556260
diethyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535254
ethyl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563852
2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535272
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 2-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19523354
dimethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]benzene-1,3-dicarboxylate
CID 19554353
propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19519693
2-O-ethyl 4-O-methyl 5-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19543674
diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19520860
dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19563840
propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19550188

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate (CID 19554408) is ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is UTZLFCVTWCFWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O4S/c1-4-31-19(30)13-9(2)16(10(3)28)32-18(13)25-12(29)7-8-27-15(11-5-6-11)14(21)17(26-27)20(22,23)24/h11H,4-8H2,1-3H3,(H,25,29).
What are the key properties of ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 491.92 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19554408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).