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

C14H14N4O5 — CID 813472

IUPACN-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O5/c1-8-14(18(20)21)9(2)17(16-8)6-13(19)15-10-3-4-11-12(5-10)23-7-22-11/h3-5H,6-7H2,1-2H3,(H,15,19)
InChIKeyZKBOLWPLWXUMBX-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.78
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 813472) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID813472
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O5/c1-8-14(18(20)21)9(2)17(16-8)6-13(19)15-10-3-4-11-12(5-10)23-7-22-11/h3-5H,6-7H2,1-2H3,(H,15,19)
InChIKeyZKBOLWPLWXUMBX-UHFFFAOYSA-N
XLogP1.78
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 813472) is N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is ZKBOLWPLWXUMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-8-14(18(20)21)9(2)17(16-8)6-13(19)15-10-3-4-11-12(5-10)23-7-22-11/h3-5H,6-7H2,1-2H3,(H,15,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 318.29 g/mol, XLogP of 1.78, 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-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 813472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).