N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H10F3N5O5 — CID 6904310

IUPACN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H10F3N5O5/c15-14(16,17)12-1-2-21(20-12)6-13(23)19-18-5-8-3-10-11(27-7-26-10)4-9(8)22(24)25/h1-5H,6-7H2,(H,19,23)/b18-5+
InChIKeyUKDUJQXOQXMSAV-BLLMUTORSA-N
MW385.26 g/mol
LogP1.69
Rot. Bonds5

About N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 6904310) has the molecular formula C14H10F3N5O5 and a molecular weight of 385.26 g/mol. Its IUPAC name is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID6904310
Molecular FormulaC14H10F3N5O5
Molecular Weight385.26 g/mol
Exact Mass385.06
IUPAC NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H10F3N5O5/c15-14(16,17)12-1-2-21(20-12)6-13(23)19-18-5-8-3-10-11(27-7-26-10)4-9(8)22(24)25/h1-5H,6-7H2,(H,19,23)/b18-5+
InChIKeyUKDUJQXOQXMSAV-BLLMUTORSA-N
XLogP1.69
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135650781
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 5334942
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901535
4-chloro-N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)-1-methyl-1H-pyrazole-5-carbohydrazide
CID 6873459
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-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
CID 998213
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2344705
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 3354376
2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)acetohydrazide
CID 9563790
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 997721

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 6904310) is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is UKDUJQXOQXMSAV-BLLMUTORSA-N. The full InChI is InChI=1S/C14H10F3N5O5/c15-14(16,17)12-1-2-21(20-12)6-13(23)19-18-5-8-3-10-11(27-7-26-10)4-9(8)22(24)25/h1-5H,6-7H2,(H,19,23)/b18-5+.
What are the key properties of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 385.26 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 6904310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).