2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C20H21ClF3N3O5S — CID 19535272

IUPAC2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C2CC2)c(C(=O)OC)c1C
InChIInChI=1S/C20H21ClF3N3O5S/c1-5-32-19(30)14-8(2)11(18(29)31-4)17(33-14)25-16(28)9(3)27-13(10-6-7-10)12(21)15(26-27)20(22,23)24/h9-10H,5-7H2,1-4H3,(H,25,28)
InChIKeyGMARQIDORVKRCV-UHFFFAOYSA-N
MW507.92 g/mol
LogP4.97
Rot. Bonds7

About 2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19535272) has the molecular formula C20H21ClF3N3O5S and a molecular weight of 507.92 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19535272
Molecular FormulaC20H21ClF3N3O5S
Molecular Weight507.92 g/mol
Exact Mass507.08
IUPAC Name2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C2CC2)c(C(=O)OC)c1C
InChIInChI=1S/C20H21ClF3N3O5S/c1-5-32-19(30)14-8(2)11(18(29)31-4)17(33-14)25-16(28)9(3)27-13(10-6-7-10)12(21)15(26-27)20(22,23)24/h9-10H,5-7H2,1-4H3,(H,25,28)
InChIKeyGMARQIDORVKRCV-UHFFFAOYSA-N
XLogP4.97
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535254
2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19532757
2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19531851
ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19554408
methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 19531713
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide
CID 4770620
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 19535224
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19535220
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 19535247
ethyl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534677
ethyl 5-acetyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534664
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19531579

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C2CC2)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is GMARQIDORVKRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O5S/c1-5-32-19(30)14-8(2)11(18(29)31-4)17(33-14)25-16(28)9(3)27-13(10-6-7-10)12(21)15(26-27)20(22,23)24/h9-10H,5-7H2,1-4H3,(H,25,28).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 507.92 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19535272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).