[2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate

C13H13FN2O2 — CID 22769220

IUPAC[2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate
SMILESCC(=O)Oc1cc(C)nn1Cc1ccc(F)cc1
InChIInChI=1S/C13H13FN2O2/c1-9-7-13(18-10(2)17)16(15-9)8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyMIAZUOHFQUGGRQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.30
Rot. Bonds3

About [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate

[2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate (PubChem CID 22769220) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate
PubChem CID22769220
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name[2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate
SMILESCC(=O)Oc1cc(C)nn1Cc1ccc(F)cc1
InChIInChI=1S/C13H13FN2O2/c1-9-7-13(18-10(2)17)16(15-9)8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3
InChIKeyMIAZUOHFQUGGRQ-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate?
The IUPAC name of [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate (CID 22769220) is [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate is CC(=O)Oc1cc(C)nn1Cc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate?
The InChIKey is MIAZUOHFQUGGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-9-7-13(18-10(2)17)16(15-9)8-11-3-5-12(14)6-4-11/h3-7H,8H2,1-2H3.
What are the key properties of [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate?
[2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate has a molecular weight of 248.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl]-5-methylpyrazol-3-yl] acetate is sourced from PubChem (CID 22769220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).