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

C21H23BrF3N3O5S — CID 19532757

IUPAC2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C2CC2)sc(C(=O)OC)c1C
InChIInChI=1S/C21H23BrF3N3O5S/c1-5-8-33-19(30)12-9(2)15(20(31)32-4)34-18(12)26-17(29)10(3)28-14(11-6-7-11)13(22)16(27-28)21(23,24)25/h10-11H,5-8H2,1-4H3,(H,26,29)
InChIKeyHCUSMCRRUGFPFK-UHFFFAOYSA-N
MW566.40 g/mol
LogP5.46
Rot. Bonds8

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

2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19532757) has the molecular formula C21H23BrF3N3O5S and a molecular weight of 566.40 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19532757
Molecular FormulaC21H23BrF3N3O5S
Molecular Weight566.40 g/mol
Exact Mass565.05
IUPAC Name2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C2CC2)sc(C(=O)OC)c1C
InChIInChI=1S/C21H23BrF3N3O5S/c1-5-8-33-19(30)12-9(2)15(20(31)32-4)34-18(12)26-17(29)10(3)28-14(11-6-7-11)13(22)16(27-28)21(23,24)25/h10-11H,5-8H2,1-4H3,(H,26,29)
InChIKeyHCUSMCRRUGFPFK-UHFFFAOYSA-N
XLogP5.46
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.40
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
diethyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535254
propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19519693
2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535405
propyl 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19532462
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-methyl 4-O-propyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533945
methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19532922
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylpropanamide
CID 19532961
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 19532808
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-hexylpropanamide
CID 19532714

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Br)c2C2CC2)sc(C(=O)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is HCUSMCRRUGFPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N3O5S/c1-5-8-33-19(30)12-9(2)15(20(31)32-4)34-18(12)26-17(29)10(3)28-14(11-6-7-11)13(22)16(27-28)21(23,24)25/h10-11H,5-8H2,1-4H3,(H,26,29).
What are the key properties of 2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 566.40 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19532757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).