ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate

C7H9FN2O3 — CID 164664243

IUPACethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(F)c(=O)[nH]n1C
InChIInChI=1S/C7H9FN2O3/c1-3-13-7(12)5-4(8)6(11)9-10(5)2/h3H2,1-2H3,(H,9,11)
InChIKeyGOQFKLJBVQYYDU-UHFFFAOYSA-N
MW188.16 g/mol
LogP0.03
Rot. Bonds2

About ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate

ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate (PubChem CID 164664243) has the molecular formula C7H9FN2O3 and a molecular weight of 188.16 g/mol. Its IUPAC name is ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate
PubChem CID164664243
Molecular FormulaC7H9FN2O3
Molecular Weight188.16 g/mol
Exact Mass188.06
IUPAC Nameethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1c(F)c(=O)[nH]n1C
InChIInChI=1S/C7H9FN2O3/c1-3-13-7(12)5-4(8)6(11)9-10(5)2/h3H2,1-2H3,(H,9,11)
InChIKeyGOQFKLJBVQYYDU-UHFFFAOYSA-N
XLogP0.03
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate (CID 164664243) is ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate is CCOC(=O)c1c(F)c(=O)[nH]n1C.
What is the InChIKey of ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate?
The InChIKey is GOQFKLJBVQYYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O3/c1-3-13-7(12)5-4(8)6(11)9-10(5)2/h3H2,1-2H3,(H,9,11).
What are the key properties of ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate?
ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate has a molecular weight of 188.16 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-methyl-5-oxo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 164664243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).