methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate

C16H17N3O6 — CID 7869432

IUPACmethyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H17N3O6/c1-10-15(19(22)23)11(2)18(17-10)8-14(20)25-9-12-4-6-13(7-5-12)16(21)24-3/h4-7H,8-9H2,1-3H3
InChIKeyJLIQYLDJUMLJOH-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.94
Rot. Bonds6

About methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate

methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate (PubChem CID 7869432) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
PubChem CID7869432
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Namemethyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H17N3O6/c1-10-15(19(22)23)11(2)18(17-10)8-14(20)25-9-12-4-6-13(7-5-12)16(21)24-3/h4-7H,8-9H2,1-3H3
InChIKeyJLIQYLDJUMLJOH-UHFFFAOYSA-N
XLogP1.94
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butylphenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869257
(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7875383
(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063962
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869443
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869570
(4-oxo-4-phenylbutyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4786150
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate (CID 7869432) is methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate?
The InChIKey is JLIQYLDJUMLJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-10-15(19(22)23)11(2)18(17-10)8-14(20)25-9-12-4-6-13(7-5-12)16(21)24-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate?
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate has a molecular weight of 347.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate is sourced from PubChem (CID 7869432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).