N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide

C13H11ClN4O5 — CID 749101

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11ClN4O5/c1-7-12(14)13(18(20)21)16-17(7)5-11(19)15-8-2-3-9-10(4-8)23-6-22-9/h2-4H,5-6H2,1H3,(H,15,19)
InChIKeyOZJJKZZJTLAUCT-UHFFFAOYSA-N
MW338.71 g/mol
LogP2.12
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 749101) has the molecular formula C13H11ClN4O5 and a molecular weight of 338.71 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID749101
Molecular FormulaC13H11ClN4O5
Molecular Weight338.71 g/mol
Exact Mass338.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11ClN4O5/c1-7-12(14)13(18(20)21)16-17(7)5-11(19)15-8-2-3-9-10(4-8)23-6-22-9/h2-4H,5-6H2,1H3,(H,15,19)
InChIKeyOZJJKZZJTLAUCT-UHFFFAOYSA-N
XLogP2.12
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 52.12
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-(4-chloro-5-methyl-3-nitropyrazol-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

Related Compounds

2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 1101540
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 711707
N-(1,3-benzodioxol-5-yl)-4-nitro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1225758
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 5301172
N-1,3-benzodioxol-5-yl-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)propanamide
CID 2981737
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 813472
N-1,3-benzodioxol-5-yl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 2981348
N-1,3-benzodioxol-5-yl-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 2981825
2-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1101541
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1113746
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 702239
N-(1,3-benzodioxol-5-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1113745

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 749101) is N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is OZJJKZZJTLAUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O5/c1-7-12(14)13(18(20)21)16-17(7)5-11(19)15-8-2-3-9-10(4-8)23-6-22-9/h2-4H,5-6H2,1H3,(H,15,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 338.71 g/mol, XLogP of 2.12, 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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 749101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).