methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate

C20H16BrClF3N3O3S — CID 19532922

IUPACmethyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C3CC3)ccc2c1Cl
InChIInChI=1S/C20H16BrClF3N3O3S/c1-8(28-15(9-3-4-9)13(21)17(27-28)20(23,24)25)18(29)26-10-5-6-11-12(7-10)32-16(14(11)22)19(30)31-2/h5-9H,3-4H2,1-2H3,(H,26,29)
InChIKeyUHKGEQKMAHRENO-UHFFFAOYSA-N
MW550.78 g/mol
LogP6.40
Rot. Bonds5

About methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate

methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19532922) has the molecular formula C20H16BrClF3N3O3S and a molecular weight of 550.78 g/mol. Its IUPAC name is methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19532922
Molecular FormulaC20H16BrClF3N3O3S
Molecular Weight550.78 g/mol
Exact Mass548.97
IUPAC Namemethyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C3CC3)ccc2c1Cl
InChIInChI=1S/C20H16BrClF3N3O3S/c1-8(28-15(9-3-4-9)13(21)17(27-28)20(23,24)25)18(29)26-10-5-6-11-12(7-10)32-16(14(11)22)19(30)31-2/h5-9H,3-4H2,1-2H3,(H,26,29)
InChIKeyUHKGEQKMAHRENO-UHFFFAOYSA-N
XLogP6.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-chloro-6-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 19531713
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
CID 19532832
methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19527210
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 19532696
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylpropanamide
CID 19532961
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-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19532824
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-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
CID 19532816
(2R)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]propanamide
CID 51390553
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 19532722
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19532952

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate (CID 19532922) is methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Br)c3C3CC3)ccc2c1Cl.
What is the InChIKey of methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is UHKGEQKMAHRENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClF3N3O3S/c1-8(28-15(9-3-4-9)13(21)17(27-28)20(23,24)25)18(29)26-10-5-6-11-12(7-10)32-16(14(11)22)19(30)31-2/h5-9H,3-4H2,1-2H3,(H,26,29).
What are the key properties of methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate?
methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 550.78 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19532922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).