N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H11F3N4O5 — CID 4773988

IUPACN-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11F3N4O5/c1-7-12(21(23)24)13(14(15,16)17)19-20(7)5-11(22)18-8-2-3-9-10(4-8)26-6-25-9/h2-4H,5-6H2,1H3,(H,18,22)
InChIKeyZMFITXSFJHFNAR-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.49
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 4773988) has the molecular formula C14H11F3N4O5 and a molecular weight of 372.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID4773988
Molecular FormulaC14H11F3N4O5
Molecular Weight372.26 g/mol
Exact Mass372.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11F3N4O5/c1-7-12(21(23)24)13(14(15,16)17)19-20(7)5-11(22)18-8-2-3-9-10(4-8)26-6-25-9/h2-4H,5-6H2,1H3,(H,18,22)
InChIKeyZMFITXSFJHFNAR-UHFFFAOYSA-N
XLogP2.49
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 4773988) is N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is ZMFITXSFJHFNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O5/c1-7-12(21(23)24)13(14(15,16)17)19-20(7)5-11(22)18-8-2-3-9-10(4-8)26-6-25-9/h2-4H,5-6H2,1H3,(H,18,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 372.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 4773988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).