(4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate

C13H9ClF3N3O2 — CID 67810427

IUPAC(4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate
SMILESCc1ncc(C(=O)Oc2ccc(N)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O2/c1-6-11(13(15,16)17)20-9(5-19-6)12(21)22-10-3-2-7(18)4-8(10)14/h2-5H,18H2,1H3
InChIKeyWQNAWYHYUJWLOD-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.26
Rot. Bonds2

About (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate

(4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate (PubChem CID 67810427) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate
PubChem CID67810427
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC Name(4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate
SMILESCc1ncc(C(=O)Oc2ccc(N)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O2/c1-6-11(13(15,16)17)20-9(5-19-6)12(21)22-10-3-2-7(18)4-8(10)14/h2-5H,18H2,1H3
InChIKeyWQNAWYHYUJWLOD-UHFFFAOYSA-N
XLogP3.26
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate?
The IUPAC name of (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate (CID 67810427) is (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate?
The canonical SMILES for (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate is Cc1ncc(C(=O)Oc2ccc(N)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate?
The InChIKey is WQNAWYHYUJWLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c1-6-11(13(15,16)17)20-9(5-19-6)12(21)22-10-3-2-7(18)4-8(10)14/h2-5H,18H2,1H3.
What are the key properties of (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate?
(4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate has a molecular weight of 331.68 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chlorophenyl) 5-methyl-6-(trifluoromethyl)pyrazine-2-carboxylate is sourced from PubChem (CID 67810427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).