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

C13H12N4O5 — CID 749089

IUPACN-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N4O5/c1-8-4-12(17(19)20)15-16(8)6-13(18)14-9-2-3-10-11(5-9)22-7-21-10/h2-5H,6-7H2,1H3,(H,14,18)
InChIKeySPFMTSKZHGGCEV-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.47
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 749089) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID749089
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N4O5/c1-8-4-12(17(19)20)15-16(8)6-13(18)14-9-2-3-10-11(5-9)22-7-21-10/h2-5H,6-7H2,1H3,(H,14,18)
InChIKeySPFMTSKZHGGCEV-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
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'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 5296155
2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 1101540
N-(2H-1,3-Benzodioxol-5-YL)-3-(3,5-dimethyl-1H-pyrazol-1-YL)butanamide
CID 24792833
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-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749101
1-(1,3-Benzodioxol-5-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]urea
CID 970527
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
N-1,3-benzodioxol-5-yl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 2981348

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 749089) is N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is SPFMTSKZHGGCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-8-4-12(17(19)20)15-16(8)6-13(18)14-9-2-3-10-11(5-9)22-7-21-10/h2-5H,6-7H2,1H3,(H,14,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 304.26 g/mol, XLogP of 1.47, 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-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 749089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).