4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one

C13H13FN2O2 — CID 90924207

IUPAC4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one
SMILESCCOc1ccc(CC2=C(C)N=NC2=O)cc1F
InChIInChI=1S/C13H13FN2O2/c1-3-18-12-5-4-9(7-11(12)14)6-10-8(2)15-16-13(10)17/h4-5,7H,3,6H2,1-2H3
InChIKeyAMWCNXXHQHPICT-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.03
Rot. Bonds4

About 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one

4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one (PubChem CID 90924207) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one
PubChem CID90924207
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one
SMILESCCOc1ccc(CC2=C(C)N=NC2=O)cc1F
InChIInChI=1S/C13H13FN2O2/c1-3-18-12-5-4-9(7-11(12)14)6-10-8(2)15-16-13(10)17/h4-5,7H,3,6H2,1-2H3
InChIKeyAMWCNXXHQHPICT-UHFFFAOYSA-N
XLogP3.03
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one?
The IUPAC name of 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one (CID 90924207) is 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one.
What is the SMILES notation for 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one?
The canonical SMILES for 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one is CCOc1ccc(CC2=C(C)N=NC2=O)cc1F.
What is the InChIKey of 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one?
The InChIKey is AMWCNXXHQHPICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-3-18-12-5-4-9(7-11(12)14)6-10-8(2)15-16-13(10)17/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one?
4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one has a molecular weight of 248.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one is sourced from PubChem (CID 90924207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).