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

C13H13N3O4 — CID 590856

IUPACmethyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C13H13N3O4/c1-9-7-12(16(18)19)14-15(9)8-10-3-5-11(6-4-10)13(17)20-2/h3-7H,8H2,1-2H3
InChIKeyFOVJSTWURUAITC-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.93
Rot. Bonds4

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

methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 590856) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
PubChem CID590856
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namemethyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C13H13N3O4/c1-9-7-12(16(18)19)14-15(9)8-10-3-5-11(6-4-10)13(17)20-2/h3-7H,8H2,1-2H3
InChIKeyFOVJSTWURUAITC-UHFFFAOYSA-N
XLogP1.93
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.93
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate (CID 590856) is methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is FOVJSTWURUAITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9-7-12(16(18)19)14-15(9)8-10-3-5-11(6-4-10)13(17)20-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate?
methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 275.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 590856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).