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

C15H16N4O5 — CID 4775008

IUPACN-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N4O5/c1-9(7-18-10(2)5-14(17-18)19(21)22)15(20)16-11-3-4-12-13(6-11)24-8-23-12/h3-6,9H,7-8H2,1-2H3,(H,16,20)
InChIKeyIXOFXEDZVPKZEZ-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.10
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 4775008) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID4775008
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N4O5/c1-9(7-18-10(2)5-14(17-18)19(21)22)15(20)16-11-3-4-12-13(6-11)24-8-23-12/h3-6,9H,7-8H2,1-2H3,(H,16,20)
InChIKeyIXOFXEDZVPKZEZ-UHFFFAOYSA-N
XLogP2.10
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.10
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

(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828
2-methyl-N-(4-methyl-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566686
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257235
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 94125086
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 51391159
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568284
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865187

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 4775008) is N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is IXOFXEDZVPKZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9(7-18-10(2)5-14(17-18)19(21)22)15(20)16-11-3-4-12-13(6-11)24-8-23-12/h3-6,9H,7-8H2,1-2H3,(H,16,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 332.32 g/mol, XLogP of 2.10, 5 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-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4775008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).