[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate

C15H9BrF3N5O2 — CID 19616059

IUPAC[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate
SMILESN/C(=N\OC(=O)c1ccc(Br)cc1)c1cnn2c(C(F)(F)F)ccnc12
InChIInChI=1S/C15H9BrF3N5O2/c16-9-3-1-8(2-4-9)14(25)26-23-12(20)10-7-22-24-11(15(17,18)19)5-6-21-13(10)24/h1-7H,(H2,20,23)
InChIKeyIFOAGQUJNOYTQM-UHFFFAOYSA-N
MW428.17 g/mol
LogP2.99
Rot. Bonds3

About [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate

[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate (PubChem CID 19616059) has the molecular formula C15H9BrF3N5O2 and a molecular weight of 428.17 g/mol. Its IUPAC name is [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate
PubChem CID19616059
Molecular FormulaC15H9BrF3N5O2
Molecular Weight428.17 g/mol
Exact Mass426.99
IUPAC Name[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate
SMILESN/C(=N\OC(=O)c1ccc(Br)cc1)c1cnn2c(C(F)(F)F)ccnc12
InChIInChI=1S/C15H9BrF3N5O2/c16-9-3-1-8(2-4-9)14(25)26-23-12(20)10-7-22-24-11(15(17,18)19)5-6-21-13(10)24/h1-7H,(H2,20,23)
InChIKeyIFOAGQUJNOYTQM-UHFFFAOYSA-N
XLogP2.99
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.17
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] 4-bromobenzoate?
The IUPAC name of [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate (CID 19616059) is [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate.
What is the SMILES notation for [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate?
The canonical SMILES for [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate is N/C(=N\OC(=O)c1ccc(Br)cc1)c1cnn2c(C(F)(F)F)ccnc12.
What is the InChIKey of [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate?
The InChIKey is IFOAGQUJNOYTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N5O2/c16-9-3-1-8(2-4-9)14(25)26-23-12(20)10-7-22-24-11(15(17,18)19)5-6-21-13(10)24/h1-7H,(H2,20,23).
What are the key properties of [(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate?
[(Z)-[amino-[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 4-bromobenzoate has a molecular weight of 428.17 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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] 4-bromobenzoate is sourced from PubChem (CID 19616059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).