methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate

C15H16N4O5 — CID 5301199

IUPACmethyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H16N4O5/c1-10-7-13(19(22)23)17-18(10)9-14(20)16-8-11-3-5-12(6-4-11)15(21)24-2/h3-7H,8-9H2,1-2H3,(H,16,20)
InChIKeySPDTYELATNFFTF-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.20
Rot. Bonds6

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

methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate (PubChem CID 5301199) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate
PubChem CID5301199
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Namemethyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C15H16N4O5/c1-10-7-13(19(22)23)17-18(10)9-14(20)16-8-11-3-5-12(6-4-11)15(21)24-2/h3-7H,8-9H2,1-2H3,(H,16,20)
InChIKeySPDTYELATNFFTF-UHFFFAOYSA-N
XLogP1.20
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.20
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'}

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 5301950
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 19521275
N-(4-acetylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521235
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521433
2-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 4555387
methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
CID 40856448
methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate
CID 112752323
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
N-(5-chloro-2-methoxyphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749086
N-cyclohexyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749619
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]acetamide
CID 55586486
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521391

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate (CID 5301199) is methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate?
The InChIKey is SPDTYELATNFFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-10-7-13(19(22)23)17-18(10)9-14(20)16-8-11-3-5-12(6-4-11)15(21)24-2/h3-7H,8-9H2,1-2H3,(H,16,20).
What are the key properties of methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate?
methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate has a molecular weight of 332.32 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 5301199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).