2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide

C13H11F3N4O4 — CID 2351398

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C13H11F3N4O4/c14-13(15,16)9-3-4-20(19-9)6-10(22)18-17-5-7-1-2-8(21)12(24)11(7)23/h1-5,21,23-24H,6H2,(H,18,22)
InChIKeyXLNNKBCSASMGIR-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.17
Rot. Bonds4

About 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide

2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide (PubChem CID 2351398) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
PubChem CID2351398
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C13H11F3N4O4/c14-13(15,16)9-3-4-20(19-9)6-10(22)18-17-5-7-1-2-8(21)12(24)11(7)23/h1-5,21,23-24H,6H2,(H,18,22)
InChIKeyXLNNKBCSASMGIR-UHFFFAOYSA-N
XLogP1.17
TPSA119.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide (CID 2351398) is 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is XLNNKBCSASMGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4/c14-13(15,16)9-3-4-20(19-9)6-10(22)18-17-5-7-1-2-8(21)12(24)11(7)23/h1-5,21,23-24H,6H2,(H,18,22).
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide?
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 344.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 2351398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).