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

C16H11BrF3N5O2 — CID 19614461

IUPAC[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate
SMILESCc1cc(C(F)(F)F)n2ncc(/C(N)=N\OC(=O)c3ccccc3Br)c2n1
InChIInChI=1S/C16H11BrF3N5O2/c1-8-6-12(16(18,19)20)25-14(23-8)10(7-22-25)13(21)24-27-15(26)9-4-2-3-5-11(9)17/h2-7H,1H3,(H2,21,24)
InChIKeyULKNMONKXHSPLJ-UHFFFAOYSA-N
MW442.20 g/mol
LogP3.30
Rot. Bonds3

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

[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate (PubChem CID 19614461) has the molecular formula C16H11BrF3N5O2 and a molecular weight of 442.20 g/mol. Its IUPAC name is [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate.

Molecular Properties

Compound Name[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate
PubChem CID19614461
Molecular FormulaC16H11BrF3N5O2
Molecular Weight442.20 g/mol
Exact Mass441.00
IUPAC Name[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate
SMILESCc1cc(C(F)(F)F)n2ncc(/C(N)=N\OC(=O)c3ccccc3Br)c2n1
InChIInChI=1S/C16H11BrF3N5O2/c1-8-6-12(16(18,19)20)25-14(23-8)10(7-22-25)13(21)24-27-15(26)9-4-2-3-5-11(9)17/h2-7H,1H3,(H2,21,24)
InChIKeyULKNMONKXHSPLJ-UHFFFAOYSA-N
XLogP3.30
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.20
LogP ≤ 53.30
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 [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate?
The IUPAC name of [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate (CID 19614461) is [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate.
What is the SMILES notation for [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate?
The canonical SMILES for [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate is Cc1cc(C(F)(F)F)n2ncc(/C(N)=N\OC(=O)c3ccccc3Br)c2n1.
What is the InChIKey of [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate?
The InChIKey is ULKNMONKXHSPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N5O2/c1-8-6-12(16(18,19)20)25-14(23-8)10(7-22-25)13(21)24-27-15(26)9-4-2-3-5-11(9)17/h2-7H,1H3,(H2,21,24).
What are the key properties of [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate?
[(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate has a molecular weight of 442.20 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] 2-bromobenzoate is sourced from PubChem (CID 19614461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).