2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C18H19BrF3N3O5S — CID 19480958

IUPAC2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)sc(C(=O)OCC)c1C
InChIInChI=1S/C18H19BrF3N3O5S/c1-5-7-30-16(27)9-8(3)12(17(28)29-6-2)31-15(9)23-14(26)11-10(19)13(18(20,21)22)24-25(11)4/h5-7H2,1-4H3,(H,23,26)
InChIKeyVMBKLSYYHMUJNF-UHFFFAOYSA-N
MW526.33 g/mol
LogP4.57
Rot. Bonds7

About 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19480958) has the molecular formula C18H19BrF3N3O5S and a molecular weight of 526.33 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19480958
Molecular FormulaC18H19BrF3N3O5S
Molecular Weight526.33 g/mol
Exact Mass525.02
IUPAC Name2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)sc(C(=O)OCC)c1C
InChIInChI=1S/C18H19BrF3N3O5S/c1-5-7-30-16(27)9-8(3)12(17(28)29-6-2)31-15(9)23-14(26)11-10(19)13(18(20,21)22)24-25(11)4/h5-7H2,1-4H3,(H,23,26)
InChIKeyVMBKLSYYHMUJNF-UHFFFAOYSA-N
XLogP4.57
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-O-ethyl 4-O-propyl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262739
2-O-ethyl 4-O-propyl 5-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476641
2-O-methyl 4-O-propyl 5-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
2-O-ethyl 4-O-propyl 5-[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19472053
propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19550188
2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268188
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19449329
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-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-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19519693
propyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19480382
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19480958) is 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is VMBKLSYYHMUJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N3O5S/c1-5-7-30-16(27)9-8(3)12(17(28)29-6-2)31-15(9)23-14(26)11-10(19)13(18(20,21)22)24-25(11)4/h5-7H2,1-4H3,(H,23,26).
What are the key properties of 2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 526.33 g/mol, XLogP of 4.57, 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-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19480958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).