N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide

C13H14N4O3 — CID 802519

IUPACN-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide
SMILESCC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H14N4O3/c1-8-13(14-10(3)18)9(2)16(15-8)11-4-6-12(7-5-11)17(19)20/h4-7H,1-3H3,(H,14,18)
InChIKeyYEWIGAFCXMZJJM-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.36
Rot. Bonds3

About N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide

N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide (PubChem CID 802519) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide
PubChem CID802519
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide
SMILESCC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C13H14N4O3/c1-8-13(14-10(3)18)9(2)16(15-8)11-4-6-12(7-5-11)17(19)20/h4-7H,1-3H3,(H,14,18)
InChIKeyYEWIGAFCXMZJJM-UHFFFAOYSA-N
XLogP2.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.36
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

3,5-dimethyl-1-(2-nitrophenyl)-1H-pyrazole
CID 676927
3,5-Dimethyl-4-nitro-1-phenyl-1H-pyrazole
CID 796703
2-chloro-N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
CID 2452200
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole
CID 252929
3,5-Dimethyl-4-nitroso-1-phenylpyrazole
CID 12853
1-(2,4-Dinitrophenyl)-3,5-dimethylpyrazole
CID 344769
1-[4-[3-(3,5-Dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2905751
3-(3,5-dimethyl-1H-pyrazol-1-yl)-2-[(Z)-2-(2-nitrophenyl)hydrazono]-3-oxopropanenitrile
CID 9654961
N-[4-(acetylamino)phenyl]-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 2981181
2-(3,5-dimethylpyrazolyl)-N-(4-nitrophenyl)acetamide
CID 3091795
N-[4-(dimethylamino)phenyl]-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
CID 753066
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
CID 1357190

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide (CID 802519) is N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide is CC(=O)Nc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide?
The InChIKey is YEWIGAFCXMZJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-13(14-10(3)18)9(2)16(15-8)11-4-6-12(7-5-11)17(19)20/h4-7H,1-3H3,(H,14,18).
What are the key properties of N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide?
N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide has a molecular weight of 274.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 802519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).