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

C15H16F3N3O3S — CID 5113356

IUPACmethyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2cc(C(F)(F)F)nn2C)c1C(=O)OC
InChIInChI=1S/C15H16F3N3O3S/c1-5-8-7(2)25-13(11(8)14(23)24-4)19-12(22)9-6-10(15(16,17)18)20-21(9)3/h6H,5H2,1-4H3,(H,19,22)
InChIKeyTYZCACNRNHEJMI-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.41
Rot. Bonds4

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

methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 5113356) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
PubChem CID5113356
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Namemethyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2cc(C(F)(F)F)nn2C)c1C(=O)OC
InChIInChI=1S/C15H16F3N3O3S/c1-5-8-7(2)25-13(11(8)14(23)24-4)19-12(22)9-6-10(15(16,17)18)20-21(9)3/h6H,5H2,1-4H3,(H,19,22)
InChIKeyTYZCACNRNHEJMI-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate (CID 5113356) is methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=O)c2cc(C(F)(F)F)nn2C)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is TYZCACNRNHEJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-5-8-7(2)25-13(11(8)14(23)24-4)19-12(22)9-6-10(15(16,17)18)20-21(9)3/h6H,5H2,1-4H3,(H,19,22).
What are the key properties of methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 375.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 5113356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).