2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one

C16H19N3O3 — CID 3907096

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C16H19N3O3/c1-9-6-7-14(8-10(9)2)16(20)13(5)18-12(4)15(19(21)22)11(3)17-18/h6-8,13H,1-5H3
InChIKeyYZOHQTKMEWMIJB-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.47
Rot. Bonds4

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 3907096) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID3907096
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C16H19N3O3/c1-9-6-7-14(8-10(9)2)16(20)13(5)18-12(4)15(19(21)22)11(3)17-18/h6-8,13H,1-5H3
InChIKeyYZOHQTKMEWMIJB-UHFFFAOYSA-N
XLogP3.47
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
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

(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528467
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7642049
1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone
CID 57115544
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 4688782
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one (CID 3907096) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)cc1C.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is YZOHQTKMEWMIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9-6-7-14(8-10(9)2)16(20)13(5)18-12(4)15(19(21)22)11(3)17-18/h6-8,13H,1-5H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 301.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 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)-1-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 3907096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).