methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate

C13H10F3N3O2 — CID 11965780

IUPACmethyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccnnc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C13H10F3N3O2/c1-21-12(20)9-4-8(7-2-3-18-19-6-7)10(5-11(9)17)13(14,15)16/h2-6H,17H2,1H3
InChIKeyZUVUQIKRNIMUMD-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.53
Rot. Bonds2

About methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate

methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate (PubChem CID 11965780) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate
PubChem CID11965780
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Namemethyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccnnc2)c(C(F)(F)F)cc1N
InChIInChI=1S/C13H10F3N3O2/c1-21-12(20)9-4-8(7-2-3-18-19-6-7)10(5-11(9)17)13(14,15)16/h2-6H,17H2,1H3
InChIKeyZUVUQIKRNIMUMD-UHFFFAOYSA-N
XLogP2.53
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate (CID 11965780) is methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccnnc2)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate?
The InChIKey is ZUVUQIKRNIMUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c1-21-12(20)9-4-8(7-2-3-18-19-6-7)10(5-11(9)17)13(14,15)16/h2-6H,17H2,1H3.
What are the key properties of methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate has a molecular weight of 297.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-pyridazin-4-yl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 11965780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).