ethyl 4-(3-nitropyrazol-1-yl)benzoate

C12H11N3O4 — CID 139095363

IUPACethyl 4-(3-nitropyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(16)9-3-5-10(6-4-9)14-8-7-11(13-14)15(17)18/h3-8H,2H2,1H3
InChIKeyICGYXDYUUDGRIF-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.96
Rot. Bonds4

About ethyl 4-(3-nitropyrazol-1-yl)benzoate

ethyl 4-(3-nitropyrazol-1-yl)benzoate (PubChem CID 139095363) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 4-(3-nitropyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-nitropyrazol-1-yl)benzoate
PubChem CID139095363
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Nameethyl 4-(3-nitropyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(16)9-3-5-10(6-4-9)14-8-7-11(13-14)15(17)18/h3-8H,2H2,1H3
InChIKeyICGYXDYUUDGRIF-UHFFFAOYSA-N
XLogP1.96
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.96
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 ethyl 4-(3-nitropyrazol-1-yl)benzoate 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 ethyl 4-(3-nitropyrazol-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-nitropyrazol-1-yl)benzoate (CID 139095363) is ethyl 4-(3-nitropyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-nitropyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-nitropyrazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of ethyl 4-(3-nitropyrazol-1-yl)benzoate?
The InChIKey is ICGYXDYUUDGRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-19-12(16)9-3-5-10(6-4-9)14-8-7-11(13-14)15(17)18/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(3-nitropyrazol-1-yl)benzoate?
ethyl 4-(3-nitropyrazol-1-yl)benzoate has a molecular weight of 261.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitropyrazol-1-yl)benzoate is sourced from PubChem (CID 139095363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).