ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate

C16H16FN3O4 — CID 135150745

IUPACethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnn(C2CCC2)c1
InChIInChI=1S/C16H16FN3O4/c1-2-24-16(21)13-6-12(20(22)23)7-14(17)15(13)10-8-18-19(9-10)11-4-3-5-11/h6-9,11H,2-5H2,1H3
InChIKeyHWHAZTABDSWQJG-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.50
Rot. Bonds5

About ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate

ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate (PubChem CID 135150745) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
PubChem CID135150745
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Nameethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnn(C2CCC2)c1
InChIInChI=1S/C16H16FN3O4/c1-2-24-16(21)13-6-12(20(22)23)7-14(17)15(13)10-8-18-19(9-10)11-4-3-5-11/h6-9,11H,2-5H2,1H3
InChIKeyHWHAZTABDSWQJG-UHFFFAOYSA-N
XLogP3.50
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.50
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 ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate?
The IUPAC name of ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate (CID 135150745) is ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1-c1cnn(C2CCC2)c1.
What is the InChIKey of ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate?
The InChIKey is HWHAZTABDSWQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-2-24-16(21)13-6-12(20(22)23)7-14(17)15(13)10-8-18-19(9-10)11-4-3-5-11/h6-9,11H,2-5H2,1H3.
What are the key properties of ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate?
ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate has a molecular weight of 333.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate is sourced from PubChem (CID 135150745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).