propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C20H24BrF3N4O4S — CID 19550188

IUPACpropyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H24BrF3N4O4S/c1-6-9-32-19(31)13-10(2)15(18(30)27(4)5)33-17(13)25-12(29)7-8-28-11(3)14(21)16(26-28)20(22,23)24/h6-9H2,1-5H3,(H,25,29)
InChIKeyKUTYZXQGQPOBDO-UHFFFAOYSA-N
MW553.40 g/mol
LogP4.64
Rot. Bonds8

About propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 19550188) has the molecular formula C20H24BrF3N4O4S and a molecular weight of 553.40 g/mol. Its IUPAC name is propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID19550188
Molecular FormulaC20H24BrF3N4O4S
Molecular Weight553.40 g/mol
Exact Mass552.07
IUPAC Namepropyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C20H24BrF3N4O4S/c1-6-9-32-19(31)13-10(2)15(18(30)27(4)5)33-17(13)25-12(29)7-8-28-11(3)14(21)16(26-28)20(22,23)24/h6-9H2,1-5H3,(H,25,29)
InChIKeyKUTYZXQGQPOBDO-UHFFFAOYSA-N
XLogP4.64
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 2-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19570146
2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559905
propyl 2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19519987
diethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559878
propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19519693
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480958
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19559910
ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19556260
2-O-ethyl 4-O-methyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559895
4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19551924
dimethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559898

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 19550188) is propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C)sc(C(=O)N(C)C)c1C.
What is the InChIKey of propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is KUTYZXQGQPOBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrF3N4O4S/c1-6-9-32-19(31)13-10(2)15(18(30)27(4)5)33-17(13)25-12(29)7-8-28-11(3)14(21)16(26-28)20(22,23)24/h6-9H2,1-5H3,(H,25,29).
What are the key properties of propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 553.40 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19550188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).