ethyl 5-fluoro-1H-pyrazole-4-carboxylate

C6H7FN2O2 — CID 56956182

IUPACethyl 5-fluoro-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1F
InChIInChI=1S/C6H7FN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)
InChIKeyLTRTWPCIAUFSIF-UHFFFAOYSA-N
MW158.13 g/mol
LogP0.73
Rot. Bonds2

About ethyl 5-fluoro-1H-pyrazole-4-carboxylate

ethyl 5-fluoro-1H-pyrazole-4-carboxylate (PubChem CID 56956182) has the molecular formula C6H7FN2O2 and a molecular weight of 158.13 g/mol. Its IUPAC name is ethyl 5-fluoro-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1H-pyrazole-4-carboxylate
PubChem CID56956182
Molecular FormulaC6H7FN2O2
Molecular Weight158.13 g/mol
Exact Mass158.05
IUPAC Nameethyl 5-fluoro-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1F
InChIInChI=1S/C6H7FN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9)
InChIKeyLTRTWPCIAUFSIF-UHFFFAOYSA-N
XLogP0.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-fluoro-1H-pyrazole-4-carboxylate (CID 56956182) is ethyl 5-fluoro-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1F.
What is the InChIKey of ethyl 5-fluoro-1H-pyrazole-4-carboxylate?
The InChIKey is LTRTWPCIAUFSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O2/c1-2-11-6(10)4-3-8-9-5(4)7/h3H,2H2,1H3,(H,8,9).
What are the key properties of ethyl 5-fluoro-1H-pyrazole-4-carboxylate?
ethyl 5-fluoro-1H-pyrazole-4-carboxylate has a molecular weight of 158.13 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 56956182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).