methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate

C12H10F3N3O2 — CID 143307104

IUPACmethyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccn[nH]2)c(C(F)(F)F)cc1N
InChIInChI=1S/C12H10F3N3O2/c1-20-11(19)7-4-6(10-2-3-17-18-10)8(5-9(7)16)12(13,14)15/h2-5H,16H2,1H3,(H,17,18)
InChIKeyKTFVBEUGYMJGEW-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.46
Rot. Bonds2

About methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate

methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate (PubChem CID 143307104) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate
PubChem CID143307104
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Namemethyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-c2ccn[nH]2)c(C(F)(F)F)cc1N
InChIInChI=1S/C12H10F3N3O2/c1-20-11(19)7-4-6(10-2-3-17-18-10)8(5-9(7)16)12(13,14)15/h2-5H,16H2,1H3,(H,17,18)
InChIKeyKTFVBEUGYMJGEW-UHFFFAOYSA-N
XLogP2.46
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate (CID 143307104) is methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-c2ccn[nH]2)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is KTFVBEUGYMJGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-20-11(19)7-4-6(10-2-3-17-18-10)8(5-9(7)16)12(13,14)15/h2-5H,16H2,1H3,(H,17,18).
What are the key properties of methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 285.23 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 143307104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).