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

C13H8F3N5O2S — CID 51525368

IUPAC[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate
SMILESN/C(=N/OC(=O)c1cccs1)c1cnn2c(C(F)(F)F)ccnc12
InChIInChI=1S/C13H8F3N5O2S/c14-13(15,16)9-3-4-18-11-7(6-19-21(9)11)10(17)20-23-12(22)8-2-1-5-24-8/h1-6H,(H2,17,20)
InChIKeyMSASBGYPXAAMHV-UHFFFAOYSA-N
MW355.30 g/mol
LogP2.29
Rot. Bonds3

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

[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate (PubChem CID 51525368) has the molecular formula C13H8F3N5O2S and a molecular weight of 355.30 g/mol. Its IUPAC name is [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate
PubChem CID51525368
Molecular FormulaC13H8F3N5O2S
Molecular Weight355.30 g/mol
Exact Mass355.04
IUPAC Name[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate
SMILESN/C(=N/OC(=O)c1cccs1)c1cnn2c(C(F)(F)F)ccnc12
InChIInChI=1S/C13H8F3N5O2S/c14-13(15,16)9-3-4-18-11-7(6-19-21(9)11)10(17)20-23-12(22)8-2-1-5-24-8/h1-6H,(H2,17,20)
InChIKeyMSASBGYPXAAMHV-UHFFFAOYSA-N
XLogP2.29
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 52.29
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 [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate (CID 51525368) is [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate is N/C(=N/OC(=O)c1cccs1)c1cnn2c(C(F)(F)F)ccnc12.
What is the InChIKey of [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
The InChIKey is MSASBGYPXAAMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O2S/c14-13(15,16)9-3-4-18-11-7(6-19-21(9)11)10(17)20-23-12(22)8-2-1-5-24-8/h1-6H,(H2,17,20).
What are the key properties of [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate?
[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate has a molecular weight of 355.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 51525368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).