[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate

C14H12F4N2O2 — CID 657905

IUPAC[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(-n2nc(C)cc2C)c(F)c1F
InChIInChI=1S/C14H12F4N2O2/c1-6-4-7(2)20(19-6)14-12(17)10(15)9(5-22-8(3)21)11(16)13(14)18/h4H,5H2,1-3H3
InChIKeyNYVJPYBXZIYQAM-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.11
Rot. Bonds3

About [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate

[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate (PubChem CID 657905) has the molecular formula C14H12F4N2O2 and a molecular weight of 316.25 g/mol. Its IUPAC name is [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate.

Molecular Properties

Compound Name[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate
PubChem CID657905
Molecular FormulaC14H12F4N2O2
Molecular Weight316.25 g/mol
Exact Mass316.08
IUPAC Name[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(-n2nc(C)cc2C)c(F)c1F
InChIInChI=1S/C14H12F4N2O2/c1-6-4-7(2)20(19-6)14-12(17)10(15)9(5-22-8(3)21)11(16)13(14)18/h4H,5H2,1-3H3
InChIKeyNYVJPYBXZIYQAM-UHFFFAOYSA-N
XLogP3.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate?
The IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate (CID 657905) is [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate.
What is the SMILES notation for [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate?
The canonical SMILES for [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate is CC(=O)OCc1c(F)c(F)c(-n2nc(C)cc2C)c(F)c1F.
What is the InChIKey of [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate?
The InChIKey is NYVJPYBXZIYQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O2/c1-6-4-7(2)20(19-6)14-12(17)10(15)9(5-22-8(3)21)11(16)13(14)18/h4H,5H2,1-3H3.
What are the key properties of [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate?
[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate has a molecular weight of 316.25 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl acetate is sourced from PubChem (CID 657905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).