N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C15H13F3N4O3 — CID 3354376

IUPACN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(=NNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13F3N4O3/c1-9(10-2-3-11-12(6-10)25-8-24-11)19-20-14(23)7-22-5-4-13(21-22)15(16,17)18/h2-6H,7-8H2,1H3,(H,20,23)
InChIKeyQWIPPFGTINYYFG-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.17
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 3354376) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID3354376
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(=NNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13F3N4O3/c1-9(10-2-3-11-12(6-10)25-8-24-11)19-20-14(23)7-22-5-4-13(21-22)15(16,17)18/h2-6H,7-8H2,1H3,(H,20,23)
InChIKeyQWIPPFGTINYYFG-UHFFFAOYSA-N
XLogP2.17
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 6891040
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901535
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6902015
N'-[(1E)-1,3-benzodioxol-5-ylmethylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 9647433
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazole-3-carboxamide
CID 6467973
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24793279
3-(1,3-benzodioxol-5-yl)-1-(3-fluorobenzyl)-1H-pyrazole
CID 1481699
N'-[(1Z)-1-(1,3-benzodioxol-5-yl)ethylidene]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
CID 5991035
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 6890516
N'-(1,3-benzodioxol-5-ylmethylene)-2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetohydrazide
CID 9563791
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 9665649
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5308989

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 3354376) is N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is CC(=NNC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is QWIPPFGTINYYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c1-9(10-2-3-11-12(6-10)25-8-24-11)19-20-14(23)7-22-5-4-13(21-22)15(16,17)18/h2-6H,7-8H2,1H3,(H,20,23).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 354.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 3354376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).