propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate

C17H20F3N3O3S — CID 1022829

IUPACpropan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H20F3N3O3S/c1-8(2)26-16(25)14-10(4)11(5)27-15(14)21-13(24)7-23-9(3)6-12(22-23)17(18,19)20/h6,8H,7H2,1-5H3,(H,21,24)
InChIKeyAOUPIXQYIPQUIG-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.09
Rot. Bonds5

About propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate

propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1022829) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID1022829
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Namepropan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H20F3N3O3S/c1-8(2)26-16(25)14-10(4)11(5)27-15(14)21-13(24)7-23-9(3)6-12(22-23)17(18,19)20/h6,8H,7H2,1-5H3,(H,21,24)
InChIKeyAOUPIXQYIPQUIG-UHFFFAOYSA-N
XLogP4.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 1022829) is propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate is Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is AOUPIXQYIPQUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-8(2)26-16(25)14-10(4)11(5)27-15(14)21-13(24)7-23-9(3)6-12(22-23)17(18,19)20/h6,8H,7H2,1-5H3,(H,21,24).
What are the key properties of propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate?
propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1022829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).