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

C14H12F3N7O2 — CID 19616100

IUPAC[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate
SMILESCCn1ccc(C(=O)O/N=C(\N)c2cnn3c(C(F)(F)F)ccnc23)n1
InChIInChI=1S/C14H12F3N7O2/c1-2-23-6-4-9(21-23)13(25)26-22-11(18)8-7-20-24-10(14(15,16)17)3-5-19-12(8)24/h3-7H,2H2,1H3,(H2,18,22)
InChIKeyNWYDJVJWQLCEEV-UHFFFAOYSA-N
MW367.29 g/mol
LogP1.44
Rot. Bonds4

About [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate

[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate (PubChem CID 19616100) has the molecular formula C14H12F3N7O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate
PubChem CID19616100
Molecular FormulaC14H12F3N7O2
Molecular Weight367.29 g/mol
Exact Mass367.10
IUPAC Name[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate
SMILESCCn1ccc(C(=O)O/N=C(\N)c2cnn3c(C(F)(F)F)ccnc23)n1
InChIInChI=1S/C14H12F3N7O2/c1-2-23-6-4-9(21-23)13(25)26-22-11(18)8-7-20-24-10(14(15,16)17)3-5-19-12(8)24/h3-7H,2H2,1H3,(H2,18,22)
InChIKeyNWYDJVJWQLCEEV-UHFFFAOYSA-N
XLogP1.44
TPSA112.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 51.44
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 [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate (CID 19616100) is [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate is CCn1ccc(C(=O)O/N=C(\N)c2cnn3c(C(F)(F)F)ccnc23)n1.
What is the InChIKey of [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate?
The InChIKey is NWYDJVJWQLCEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N7O2/c1-2-23-6-4-9(21-23)13(25)26-22-11(18)8-7-20-24-10(14(15,16)17)3-5-19-12(8)24/h3-7H,2H2,1H3,(H2,18,22).
What are the key properties of [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate?
[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate has a molecular weight of 367.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19616100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).