methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate

C12H10F3N3O2 — CID 115935524

IUPACmethyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N)c1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C12H10F3N3O2/c1-20-11(19)8-3-2-4-9(16)10(8)18-6-7(5-17-18)12(13,14)15/h2-6H,16H2,1H3
InChIKeyBJDVYLVXQYULMS-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.26
Rot. Bonds2

About methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate

methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 115935524) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID115935524
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Namemethyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N)c1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C12H10F3N3O2/c1-20-11(19)8-3-2-4-9(16)10(8)18-6-7(5-17-18)12(13,14)15/h2-6H,16H2,1H3
InChIKeyBJDVYLVXQYULMS-UHFFFAOYSA-N
XLogP2.26
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate
CID 112579519
methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 82970137
methyl 2-(4-aminopyrazol-1-yl)benzoate
CID 131512401
methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate
CID 112579438
2-methoxy-6-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 113392793
3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid
CID 112579525
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
methyl 4-amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 107346344

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 115935524) is methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate is COC(=O)c1cccc(N)c1-n1cc(C(F)(F)F)cn1.
What is the InChIKey of methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is BJDVYLVXQYULMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-20-11(19)8-3-2-4-9(16)10(8)18-6-7(5-17-18)12(13,14)15/h2-6H,16H2,1H3.
What are the key properties of methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate?
methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 285.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 115935524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).