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

C14H11F3N4O3 — CID 6901535

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)12-3-4-21(20-12)7-13(22)19-18-6-9-1-2-10-11(5-9)24-8-23-10/h1-6H,7-8H2,(H,19,22)/b18-6+
InChIKeyQCVIGVDAUAECMV-NGYBGAFCSA-N
MW340.26 g/mol
LogP1.78
Rot. Bonds4

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

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 6901535) has the molecular formula C14H11F3N4O3 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID6901535
Molecular FormulaC14H11F3N4O3
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)12-3-4-21(20-12)7-13(22)19-18-6-9-1-2-10-11(5-9)24-8-23-10/h1-6H,7-8H2,(H,19,22)/b18-6+
InChIKeyQCVIGVDAUAECMV-NGYBGAFCSA-N
XLogP1.78
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 51.78
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
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
5-[1-(1,3-benzodioxol-5-ylmethyl)pyrazol-3-yl]-N-hydroxypentanamide
CID 72195593
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-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 6901535) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is QCVIGVDAUAECMV-NGYBGAFCSA-N. The full InChI is InChI=1S/C14H11F3N4O3/c15-14(16,17)12-3-4-21(20-12)7-13(22)19-18-6-9-1-2-10-11(5-9)24-8-23-10/h1-6H,7-8H2,(H,19,22)/b18-6+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 340.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 6901535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).