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

C18H19BrF3N3O5S — CID 19268188

IUPAC2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C18H19BrF3N3O5S/c1-6-29-17(28)12-8(4)9(16(27)30-7(2)3)15(31-12)23-14(26)11-10(19)13(18(20,21)22)25(5)24-11/h7H,6H2,1-5H3,(H,23,26)
InChIKeyKZVMTGICDWCPTH-UHFFFAOYSA-N
MW526.33 g/mol
LogP4.57
Rot. Bonds6

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

2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19268188) has the molecular formula C18H19BrF3N3O5S and a molecular weight of 526.33 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19268188
Molecular FormulaC18H19BrF3N3O5S
Molecular Weight526.33 g/mol
Exact Mass525.02
IUPAC Name2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C18H19BrF3N3O5S/c1-6-29-17(28)12-8(4)9(16(27)30-7(2)3)15(31-12)23-14(26)11-10(19)13(18(20,21)22)25(5)24-11/h7H,6H2,1-5H3,(H,23,26)
InChIKeyKZVMTGICDWCPTH-UHFFFAOYSA-N
XLogP4.57
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
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

propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19268200
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732
2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19261922
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19530779
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480958
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19524238
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504103
2-O-ethyl 4-O-propan-2-yl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514466
2-O-ethyl 4-O-propan-2-yl 5-[3-(4-iodo-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19549870
2-O-ethyl 4-O-propan-2-yl 5-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19447372
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19264515
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19523628

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is KZVMTGICDWCPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N3O5S/c1-6-29-17(28)12-8(4)9(16(27)30-7(2)3)15(31-12)23-14(26)11-10(19)13(18(20,21)22)25(5)24-11/h7H,6H2,1-5H3,(H,23,26).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 526.33 g/mol, XLogP of 4.57, 6 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-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19268188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).