2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

C18H25N5O3 — CID 4800570

IUPAC2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1
InChIInChI=1S/C18H25N5O3/c1-11-7-12(2)17(13(3)8-11)19-16(24)9-21(6)10-22-15(5)18(23(25)26)14(4)20-22/h7-8H,9-10H2,1-6H3,(H,19,24)
InChIKeyLFBQKQHEYJUREF-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.86
Rot. Bonds6

About 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 4800570) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID4800570
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CN(C)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1
InChIInChI=1S/C18H25N5O3/c1-11-7-12(2)17(13(3)8-11)19-16(24)9-21(6)10-22-15(5)18(23(25)26)14(4)20-22/h7-8H,9-10H2,1-6H3,(H,19,24)
InChIKeyLFBQKQHEYJUREF-UHFFFAOYSA-N
XLogP2.86
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869416
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9339457
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 9338949
2-(dimethylamino)-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 138400573
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide
CID 4536390
2-[methyl-(5-nitro-2-pyridinyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 30640551
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 34162909
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
2-[methyl-(3-nitro-2-pyridinyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9196076
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 115629995

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide (CID 4800570) is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CN(C)Cn2nc(C)c([N+](=O)[O-])c2C)c(C)c1.
What is the InChIKey of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is LFBQKQHEYJUREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-11-7-12(2)17(13(3)8-11)19-16(24)9-21(6)10-22-15(5)18(23(25)26)14(4)20-22/h7-8H,9-10H2,1-6H3,(H,19,24).
What are the key properties of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 359.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 4800570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).