(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C15H16N4O5 — CID 26188017

IUPAC(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCC(=O)Nc1ccc(OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H16N4O5/c1-9-15(19(22)23)10(2)18(17-9)8-14(21)24-13-6-4-12(5-7-13)16-11(3)20/h4-7H,8H2,1-3H3,(H,16,20)
InChIKeyUGVTWLGZOSUJDT-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.97
Rot. Bonds5

About (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 26188017) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID26188017
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCC(=O)Nc1ccc(OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C15H16N4O5/c1-9-15(19(22)23)10(2)18(17-9)8-14(21)24-13-6-4-12(5-7-13)16-11(3)20/h4-7H,8H2,1-3H3,(H,16,20)
InChIKeyUGVTWLGZOSUJDT-UHFFFAOYSA-N
XLogP1.97
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383
(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26099907
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 42009753
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 51332852
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869285
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852107
N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19515848

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 26188017) is (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is CC(=O)Nc1ccc(OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is UGVTWLGZOSUJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9-15(19(22)23)10(2)18(17-9)8-14(21)24-13-6-4-12(5-7-13)16-11(3)20/h4-7H,8H2,1-3H3,(H,16,20).
What are the key properties of (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 332.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 26188017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).