[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate

C14H10F3N5O2S — CID 19615385

IUPAC[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate
SMILESCc1cc(C(F)(F)F)n2ncc(/C(N)=N\OC(=O)c3cccs3)c2n1
InChIInChI=1S/C14H10F3N5O2S/c1-7-5-10(14(15,16)17)22-12(20-7)8(6-19-22)11(18)21-24-13(23)9-3-2-4-25-9/h2-6H,1H3,(H2,18,21)
InChIKeyJSZLJTFFXVZGIC-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.60
Rot. Bonds3

About [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate

[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate (PubChem CID 19615385) has the molecular formula C14H10F3N5O2S and a molecular weight of 369.33 g/mol. Its IUPAC name is [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate
PubChem CID19615385
Molecular FormulaC14H10F3N5O2S
Molecular Weight369.33 g/mol
Exact Mass369.05
IUPAC Name[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate
SMILESCc1cc(C(F)(F)F)n2ncc(/C(N)=N\OC(=O)c3cccs3)c2n1
InChIInChI=1S/C14H10F3N5O2S/c1-7-5-10(14(15,16)17)22-12(20-7)8(6-19-22)11(18)21-24-13(23)9-3-2-4-25-9/h2-6H,1H3,(H2,18,21)
InChIKeyJSZLJTFFXVZGIC-UHFFFAOYSA-N
XLogP2.60
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-{[(2,7-Dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylic acid
CID 2768093
Methyl 3-{[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylate
CID 2768085
6-methyl-1-[(thiophen-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 17476063
Methyl 5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 757572
7-(Difluoromethyl)-5-methyl-N-[(2S)-1-[2-oxo-5-(thiophen-2-YL)-1,3,4-oxadiazol-3-YL]butan-2-YL]pyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 16671809
N'-[(2-Thienylcarbonyl)oxy]-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-3-carboximidamide
CID 19615403
5-methyl-N'-[(thiophen-2-ylcarbonyl)oxy]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 51525367
N'-[(thiophen-2-ylcarbonyl)oxy]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 51525368
5-(3-Chloro-thiophen-2-yl)-3-(7-methyl-5-trifluoromethyl-pyrazolo[1,5-alpha]pyrimidin-3-yl)-[1,2,4]-oxadiazole
CID 69088651
5-Thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3474320
[(Z)-[amino(phenyl)methylidene]amino] 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 19290196
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 19296375

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate (CID 19615385) is [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate is Cc1cc(C(F)(F)F)n2ncc(/C(N)=N\OC(=O)c3cccs3)c2n1.
What is the InChIKey of [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
The InChIKey is JSZLJTFFXVZGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O2S/c1-7-5-10(14(15,16)17)22-12(20-7)8(6-19-22)11(18)21-24-13(23)9-3-2-4-25-9/h2-6H,1H3,(H2,18,21).
What are the key properties of [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate has a molecular weight of 369.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 19615385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).