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

C13H10F3N7O2 — CID 51525369

IUPAC[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)O/N=C(/N)c1cnn2c(C(F)(F)F)ccnc12
InChIInChI=1S/C13H10F3N7O2/c1-22-8(2-5-19-22)12(24)25-21-10(17)7-6-20-23-9(13(14,15)16)3-4-18-11(7)23/h2-6H,1H3,(H2,17,21)
InChIKeyZWWTZJVNCKKISM-UHFFFAOYSA-N
MW353.26 g/mol
LogP0.96
Rot. Bonds3

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

[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate (PubChem CID 51525369) has the molecular formula C13H10F3N7O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate
PubChem CID51525369
Molecular FormulaC13H10F3N7O2
Molecular Weight353.26 g/mol
Exact Mass353.08
IUPAC Name[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)O/N=C(/N)c1cnn2c(C(F)(F)F)ccnc12
InChIInChI=1S/C13H10F3N7O2/c1-22-8(2-5-19-22)12(24)25-21-10(17)7-6-20-23-9(13(14,15)16)3-4-18-11(7)23/h2-6H,1H3,(H2,17,21)
InChIKeyZWWTZJVNCKKISM-UHFFFAOYSA-N
XLogP0.96
TPSA112.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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] 2-methylpyrazole-3-carboxylate?
The IUPAC name of [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate (CID 51525369) is [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate.
What is the SMILES notation for [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate?
The canonical SMILES for [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate is Cn1nccc1C(=O)O/N=C(/N)c1cnn2c(C(F)(F)F)ccnc12.
What is the InChIKey of [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate?
The InChIKey is ZWWTZJVNCKKISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N7O2/c1-22-8(2-5-19-22)12(24)25-21-10(17)7-6-20-23-9(13(14,15)16)3-4-18-11(7)23/h2-6H,1H3,(H2,17,21).
What are the key properties of [(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate?
[(E)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-methylpyrazole-3-carboxylate has a molecular weight of 353.26 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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] 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 51525369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).