ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate

C15H16F3N3O3S — CID 4766696

IUPACethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2C)sc(C)c1C
InChIInChI=1S/C15H16F3N3O3S/c1-5-24-14(23)11-7(2)8(3)25-13(11)19-12(22)9-6-10(15(16,17)18)20-21(9)4/h6H,5H2,1-4H3,(H,19,22)
InChIKeyKLDVJEKXAZPDLO-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.55
Rot. Bonds4

About ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 4766696) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
PubChem CID4766696
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Nameethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2C)sc(C)c1C
InChIInChI=1S/C15H16F3N3O3S/c1-5-24-14(23)11-7(2)8(3)25-13(11)19-12(22)9-6-10(15(16,17)18)20-21(9)4/h6H,5H2,1-4H3,(H,19,22)
InChIKeyKLDVJEKXAZPDLO-UHFFFAOYSA-N
XLogP3.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate (CID 4766696) is ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is KLDVJEKXAZPDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-5-24-14(23)11-7(2)8(3)25-13(11)19-12(22)9-6-10(15(16,17)18)20-21(9)4/h6H,5H2,1-4H3,(H,19,22).
What are the key properties of ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 375.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4766696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).