[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate

C20H19FN2O2 — CID 42727372

IUPAC[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
SMILESCCCc1cc(OC(=O)c2ccc(F)cc2)n(-c2ccccc2C)n1
InChIInChI=1S/C20H19FN2O2/c1-3-6-17-13-19(23(22-17)18-8-5-4-7-14(18)2)25-20(24)15-9-11-16(21)12-10-15/h4-5,7-13H,3,6H2,1-2H3
InChIKeyXGDYOQMSKCNIBW-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.49
Rot. Bonds5

About [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate

[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate (PubChem CID 42727372) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
PubChem CID42727372
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
SMILESCCCc1cc(OC(=O)c2ccc(F)cc2)n(-c2ccccc2C)n1
InChIInChI=1S/C20H19FN2O2/c1-3-6-17-13-19(23(22-17)18-8-5-4-7-14(18)2)25-20(24)15-9-11-16(21)12-10-15/h4-5,7-13H,3,6H2,1-2H3
InChIKeyXGDYOQMSKCNIBW-UHFFFAOYSA-N
XLogP4.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate?
The IUPAC name of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate (CID 42727372) is [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate.
What is the SMILES notation for [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate?
The canonical SMILES for [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate is CCCc1cc(OC(=O)c2ccc(F)cc2)n(-c2ccccc2C)n1.
What is the InChIKey of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate?
The InChIKey is XGDYOQMSKCNIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-3-6-17-13-19(23(22-17)18-8-5-4-7-14(18)2)25-20(24)15-9-11-16(21)12-10-15/h4-5,7-13H,3,6H2,1-2H3.
What are the key properties of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate?
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate has a molecular weight of 338.38 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate is sourced from PubChem (CID 42727372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).