2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C8H12N4O3 — CID 4669970

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(N)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-4-7(12(14)15)5(2)11(10-4)6(3)8(9)13/h6H,1-3H3,(H2,9,13)
InChIKeyVUNZBLOCMHYYFO-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.45
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 4669970) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID4669970
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(N)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-4-7(12(14)15)5(2)11(10-4)6(3)8(9)13/h6H,1-3H3,(H2,9,13)
InChIKeyVUNZBLOCMHYYFO-UHFFFAOYSA-N
XLogP0.45
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
CID 3907096
3,5-dimethyl-4-nitropyrazole-1-carboxamide
CID 134262667
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19528674
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 124828573
2-(4-formyl-3,5-dimethylpyrazol-1-yl)propanamide
CID 103638906
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19528489
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528628
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7642049
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 4669970) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(C(C)C(N)=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is VUNZBLOCMHYYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-4-7(12(14)15)5(2)11(10-4)6(3)8(9)13/h6H,1-3H3,(H2,9,13).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 212.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4669970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).