N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide

C13H12N4O5 — CID 5047489

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12N4O5/c18-13(8-16-7-10(6-14-16)17(19)20)15-9-1-2-11-12(5-9)22-4-3-21-11/h1-2,5-7H,3-4,8H2,(H,15,18)
InChIKeyMDNRMLVSQBRPIX-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.20
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 5047489) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID5047489
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12N4O5/c18-13(8-16-7-10(6-14-16)17(19)20)15-9-1-2-11-12(5-9)22-4-3-21-11/h1-2,5-7H,3-4,8H2,(H,15,18)
InChIKeyMDNRMLVSQBRPIX-UHFFFAOYSA-N
XLogP1.20
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.20
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459133
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63649872
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
1-methyl-N-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]pyrazole-3-carboxamide
CID 19516097
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931678
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568021
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrol-1-ylacetamide
CID 110688633
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530768
methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521611

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide (CID 5047489) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is MDNRMLVSQBRPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c18-13(8-16-7-10(6-14-16)17(19)20)15-9-1-2-11-12(5-9)22-4-3-21-11/h1-2,5-7H,3-4,8H2,(H,15,18).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 304.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 5047489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).