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

C16H19N3O3 — CID 2084431

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C16H19N3O3/c1-9-6-11(3)14(7-10(9)2)15(20)8-18-13(5)16(19(21)22)12(4)17-18/h6-7H,8H2,1-5H3
InChIKeyIFFSTRXHJKEFPT-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.22
Rot. Bonds4

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 2084431) 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-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID2084431
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1C
InChIInChI=1S/C16H19N3O3/c1-9-6-11(3)14(7-10(9)2)15(20)8-18-13(5)16(19(21)22)12(4)17-18/h6-7H,8H2,1-5H3
InChIKeyIFFSTRXHJKEFPT-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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

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
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 2084799
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
1-(3-Chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 4018896
N-cyclopropyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 9210139

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone (CID 2084431) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1C.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is IFFSTRXHJKEFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9-6-11(3)14(7-10(9)2)15(20)8-18-13(5)16(19(21)22)12(4)17-18/h6-7H,8H2,1-5H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 301.35 g/mol, XLogP of 3.22, 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-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 2084431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).