ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate

C19H21BrF3N3O3S — CID 19556260

IUPACethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)sc(C)c1C
InChIInChI=1S/C19H21BrF3N3O3S/c1-4-29-18(28)13-9(2)10(3)30-17(13)24-12(27)7-8-26-15(11-5-6-11)14(20)16(25-26)19(21,22)23/h11H,4-8H2,1-3H3,(H,24,27)
InChIKeyUFTVMHBXPPJIGM-UHFFFAOYSA-N
MW508.36 g/mol
LogP5.43
Rot. Bonds7

About ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19556260) has the molecular formula C19H21BrF3N3O3S and a molecular weight of 508.36 g/mol. Its IUPAC name is ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19556260
Molecular FormulaC19H21BrF3N3O3S
Molecular Weight508.36 g/mol
Exact Mass507.04
IUPAC Nameethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)sc(C)c1C
InChIInChI=1S/C19H21BrF3N3O3S/c1-4-29-18(28)13-9(2)10(3)30-17(13)24-12(27)7-8-26-15(11-5-6-11)14(20)16(25-26)19(21,22)23/h11H,4-8H2,1-3H3,(H,24,27)
InChIKeyUFTVMHBXPPJIGM-UHFFFAOYSA-N
XLogP5.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.36
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19554408
propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19519693
ethyl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563852
propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19550188
ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate
CID 2384875
ethyl 2-[[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19523354
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19557462
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19556174
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-2-methylphenyl]propanamide
CID 19556346
propan-2-yl 4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404477
diethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559878
4-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19556451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 19556260) is ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)sc(C)c1C.
What is the InChIKey of ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is UFTVMHBXPPJIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N3O3S/c1-4-29-18(28)13-9(2)10(3)30-17(13)24-12(27)7-8-26-15(11-5-6-11)14(20)16(25-26)19(21,22)23/h11H,4-8H2,1-3H3,(H,24,27).
What are the key properties of ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 508.36 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19556260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).