ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate

C13H20FN3O4 — CID 174336279

IUPACethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(C[N+](=O)[O-])c1cnn(C)c1F
InChIInChI=1S/C13H20FN3O4/c1-4-6-9(13(18)21-5-2)11(8-17(19)20)10-7-15-16(3)12(10)14/h7,9,11H,4-6,8H2,1-3H3
InChIKeyIBJOSAKVXGMZTN-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.90
Rot. Bonds8

About ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate

ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate (PubChem CID 174336279) has the molecular formula C13H20FN3O4 and a molecular weight of 301.32 g/mol. Its IUPAC name is ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate
PubChem CID174336279
Molecular FormulaC13H20FN3O4
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Nameethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(C[N+](=O)[O-])c1cnn(C)c1F
InChIInChI=1S/C13H20FN3O4/c1-4-6-9(13(18)21-5-2)11(8-17(19)20)10-7-15-16(3)12(10)14/h7,9,11H,4-6,8H2,1-3H3
InChIKeyIBJOSAKVXGMZTN-UHFFFAOYSA-N
XLogP1.90
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.90
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 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate 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 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate?
The IUPAC name of ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate (CID 174336279) is ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate.
What is the SMILES notation for ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate?
The canonical SMILES for ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate is CCCC(C(=O)OCC)C(C[N+](=O)[O-])c1cnn(C)c1F.
What is the InChIKey of ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate?
The InChIKey is IBJOSAKVXGMZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O4/c1-4-6-9(13(18)21-5-2)11(8-17(19)20)10-7-15-16(3)12(10)14/h7,9,11H,4-6,8H2,1-3H3.
What are the key properties of ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate?
ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate has a molecular weight of 301.32 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate is sourced from PubChem (CID 174336279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).