methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate

C15H11F3N4O3S — CID 156585339

IUPACmethyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc2nc(C)cc(C(F)(F)F)n2n1
InChIInChI=1S/C15H11F3N4O3S/c1-7-5-10(15(16,17)18)22-11(19-7)6-9(21-22)13(23)20-8-3-4-26-12(8)14(24)25-2/h3-6H,1-2H3,(H,20,23)
InChIKeyRUTLETAGLKWIKC-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.16
Rot. Bonds3

About methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 156585339) has the molecular formula C15H11F3N4O3S and a molecular weight of 384.34 g/mol. Its IUPAC name is methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate
PubChem CID156585339
Molecular FormulaC15H11F3N4O3S
Molecular Weight384.34 g/mol
Exact Mass384.05
IUPAC Namemethyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cc2nc(C)cc(C(F)(F)F)n2n1
InChIInChI=1S/C15H11F3N4O3S/c1-7-5-10(15(16,17)18)22-11(19-7)6-9(21-22)13(23)20-8-3-4-26-12(8)14(24)25-2/h3-6H,1-2H3,(H,20,23)
InChIKeyRUTLETAGLKWIKC-UHFFFAOYSA-N
XLogP3.16
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 742282
Methyl 3-{[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylate
CID 2768085
Ethyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 995317
Isopropyl 4,5-dimethyl-2-({[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-3-thiophenecarboxylate
CID 1023171
Methyl 2-({[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111338
methyl 3-(6-(1H-1,2,4-triazol-1-yl)pyridazine-3-carboxamido)thiophene-2-carboxylate
CID 71805169
Methyl 2-({[5-(2-thienyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)benzoate
CID 1079611
Methyl 2-(5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamido)benzoate
CID 1101950
Ethyl 4,5-dimethyl-2-({[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-3-thiophenecarboxylate
CID 1220862
Methyl 2-[[3-bromo-5-(4-bromothiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 3318150
Ethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 999561
Methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 1000316

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate (CID 156585339) is methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cc2nc(C)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is RUTLETAGLKWIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O3S/c1-7-5-10(15(16,17)18)22-11(19-7)6-9(21-22)13(23)20-8-3-4-26-12(8)14(24)25-2/h3-6H,1-2H3,(H,20,23).
What are the key properties of methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 384.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 156585339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).