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

C14H10F3N5O2S — CID 51525367

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

[(Z)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate (PubChem CID 51525367) has the molecular formula C14H10F3N5O2S and a molecular weight of 369.33 g/mol. Its IUPAC name is [(Z)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate
PubChem CID51525367
Molecular FormulaC14H10F3N5O2S
Molecular Weight369.33 g/mol
Exact Mass369.05
IUPAC Name[(Z)-[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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(Z)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate (CID 51525367) is [(Z)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(Z)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(Z)-[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 [(Z)-[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 [(Z)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
[(Z)-[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 [(Z)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 51525367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).