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

C13H11F3N4O3 — CID 2351008

IUPACN-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1cccc(O)c1O
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)10-4-5-20(19-10)7-11(22)18-17-6-8-2-1-3-9(21)12(8)23/h1-6,21,23H,7H2,(H,18,22)
InChIKeyUEYNUJVXAHDDQS-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.46
Rot. Bonds4

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

N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 2351008) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID2351008
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC NameN-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1cccc(O)c1O
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)10-4-5-20(19-10)7-11(22)18-17-6-8-2-1-3-9(21)12(8)23/h1-6,21,23H,7H2,(H,18,22)
InChIKeyUEYNUJVXAHDDQS-UHFFFAOYSA-N
XLogP1.46
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 2351008) is N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)NN=Cc1cccc(O)c1O.
What is the InChIKey of N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is UEYNUJVXAHDDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c14-13(15,16)10-4-5-20(19-10)7-11(22)18-17-6-8-2-1-3-9(21)12(8)23/h1-6,21,23H,7H2,(H,18,22).
What are the key properties of N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 328.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 2351008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).