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

C15H17N3O3 — CID 2084799

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1
InChIInChI=1S/C15H17N3O3/c1-9-5-6-13(10(2)7-9)14(19)8-17-12(4)15(18(20)21)11(3)16-17/h5-7H,8H2,1-4H3
InChIKeySRHUZRLOTWRWID-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.91
Rot. Bonds4

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone (PubChem CID 2084799) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
PubChem CID2084799
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1
InChIInChI=1S/C15H17N3O3/c1-9-5-6-13(10(2)7-9)14(19)8-17-12(4)15(18(20)21)11(3)16-17/h5-7H,8H2,1-4H3
InChIKeySRHUZRLOTWRWID-UHFFFAOYSA-N
XLogP2.91
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.91
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

2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084431
T0511-3166
CID 2341607
N-(4-acetylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2419909
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-nitrophenyl)-1-ethanone
CID 3580069
ST008431
CID 683545
1-(3-Chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 2103541
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]benzamide
CID 8487405
3-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-N-[1-(4-isopropylphenyl)propyl]benzamide
CID 4319434
N-[1-(4-tert-butylphenyl)ethyl]-3-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)benzamide
CID 4748327
[3-[(3,5-Dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 5237348
2-(3,5-Dimethylpyrazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 4863207
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(p-tolyl)-ethanone
CID 3705199

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone (CID 2084799) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is SRHUZRLOTWRWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9-5-6-13(10(2)7-9)14(19)8-17-12(4)15(18(20)21)11(3)16-17/h5-7H,8H2,1-4H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 287.32 g/mol, XLogP of 2.91, 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-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 2084799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).