N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide

C14H13BrN4O5 — CID 2981737

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13BrN4O5/c1-7-12(15)13(19(21)22)17-18(7)8(2)14(20)16-9-3-4-10-11(5-9)24-6-23-10/h3-5,8H,6H2,1-2H3,(H,16,20)
InChIKeyACEQBHFVHBMCFK-UHFFFAOYSA-N
MW397.19 g/mol
LogP2.79
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide

N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 2981737) has the molecular formula C14H13BrN4O5 and a molecular weight of 397.19 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID2981737
Molecular FormulaC14H13BrN4O5
Molecular Weight397.19 g/mol
Exact Mass396.01
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13BrN4O5/c1-7-12(15)13(19(21)22)17-18(7)8(2)14(20)16-9-3-4-10-11(5-9)24-6-23-10/h3-5,8H,6H2,1-2H3,(H,16,20)
InChIKeyACEQBHFVHBMCFK-UHFFFAOYSA-N
XLogP2.79
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 52.79
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-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide (CID 2981737) is N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is ACEQBHFVHBMCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O5/c1-7-12(15)13(19(21)22)17-18(7)8(2)14(20)16-9-3-4-10-11(5-9)24-6-23-10/h3-5,8H,6H2,1-2H3,(H,16,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide?
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 397.19 g/mol, XLogP of 2.79, 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-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 2981737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).