ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate

C12H11FN2O2 — CID 135080391

IUPACethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2[nH]ncc2F)cc1
InChIInChI=1S/C12H11FN2O2/c1-2-17-12(16)9-5-3-8(4-6-9)11-10(13)7-14-15-11/h3-7H,2H2,1H3,(H,14,15)
InChIKeyJWNLMJRNVFJGMC-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.39
Rot. Bonds3

About ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate

ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate (PubChem CID 135080391) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate
PubChem CID135080391
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Nameethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2[nH]ncc2F)cc1
InChIInChI=1S/C12H11FN2O2/c1-2-17-12(16)9-5-3-8(4-6-9)11-10(13)7-14-15-11/h3-7H,2H2,1H3,(H,14,15)
InChIKeyJWNLMJRNVFJGMC-UHFFFAOYSA-N
XLogP2.39
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate?
The IUPAC name of ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate (CID 135080391) is ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate?
The canonical SMILES for ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate is CCOC(=O)c1ccc(-c2[nH]ncc2F)cc1.
What is the InChIKey of ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate?
The InChIKey is JWNLMJRNVFJGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-2-17-12(16)9-5-3-8(4-6-9)11-10(13)7-14-15-11/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate?
ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate has a molecular weight of 234.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-1H-pyrazol-5-yl)benzoate is sourced from PubChem (CID 135080391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).