ethyl 5-fluoro-1-methylpyrazole-3-carboxylate

C7H9FN2O2 — CID 155722987

IUPACethyl 5-fluoro-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(F)n(C)n1
InChIInChI=1S/C7H9FN2O2/c1-3-12-7(11)5-4-6(8)10(2)9-5/h4H,3H2,1-2H3
InChIKeyYMMMMLCJKBODAL-UHFFFAOYSA-N
MW172.16 g/mol
LogP0.74
Rot. Bonds2

About ethyl 5-fluoro-1-methylpyrazole-3-carboxylate

ethyl 5-fluoro-1-methylpyrazole-3-carboxylate (PubChem CID 155722987) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is ethyl 5-fluoro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-methylpyrazole-3-carboxylate
PubChem CID155722987
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Nameethyl 5-fluoro-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(F)n(C)n1
InChIInChI=1S/C7H9FN2O2/c1-3-12-7(11)5-4-6(8)10(2)9-5/h4H,3H2,1-2H3
InChIKeyYMMMMLCJKBODAL-UHFFFAOYSA-N
XLogP0.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-methylpyrazole-3-carboxylate (CID 155722987) is ethyl 5-fluoro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(F)n(C)n1.
What is the InChIKey of ethyl 5-fluoro-1-methylpyrazole-3-carboxylate?
The InChIKey is YMMMMLCJKBODAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-3-12-7(11)5-4-6(8)10(2)9-5/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-fluoro-1-methylpyrazole-3-carboxylate?
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate has a molecular weight of 172.16 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 155722987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).