methyl 2-nitro-5-pyrazol-1-ylbenzoate

C11H9N3O4 — CID 58565081

IUPACmethyl 2-nitro-5-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1cc(-n2cccn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O4/c1-18-11(15)9-7-8(13-6-2-5-12-13)3-4-10(9)14(16)17/h2-7H,1H3
InChIKeyHPAGMYSSGJLCPS-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.57
Rot. Bonds3

About methyl 2-nitro-5-pyrazol-1-ylbenzoate

methyl 2-nitro-5-pyrazol-1-ylbenzoate (PubChem CID 58565081) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is methyl 2-nitro-5-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-pyrazol-1-ylbenzoate
PubChem CID58565081
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Namemethyl 2-nitro-5-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1cc(-n2cccn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O4/c1-18-11(15)9-7-8(13-6-2-5-12-13)3-4-10(9)14(16)17/h2-7H,1H3
InChIKeyHPAGMYSSGJLCPS-UHFFFAOYSA-N
XLogP1.57
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.57
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'}

Analyze methyl 2-nitro-5-pyrazol-1-ylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-pyrazol-1-ylbenzoate?
The IUPAC name of methyl 2-nitro-5-pyrazol-1-ylbenzoate (CID 58565081) is methyl 2-nitro-5-pyrazol-1-ylbenzoate.
What is the SMILES notation for methyl 2-nitro-5-pyrazol-1-ylbenzoate?
The canonical SMILES for methyl 2-nitro-5-pyrazol-1-ylbenzoate is COC(=O)c1cc(-n2cccn2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-pyrazol-1-ylbenzoate?
The InChIKey is HPAGMYSSGJLCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-18-11(15)9-7-8(13-6-2-5-12-13)3-4-10(9)14(16)17/h2-7H,1H3.
What are the key properties of methyl 2-nitro-5-pyrazol-1-ylbenzoate?
methyl 2-nitro-5-pyrazol-1-ylbenzoate has a molecular weight of 247.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-pyrazol-1-ylbenzoate is sourced from PubChem (CID 58565081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).