[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate

C13H12F2N2O2 — CID 155019622

IUPAC[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate
SMILESCn1nc(C(F)F)cc1COC(=O)c1ccccc1
InChIInChI=1S/C13H12F2N2O2/c1-17-10(7-11(16-17)12(14)15)8-19-13(18)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3
InChIKeyZYLVNMXJLUXOMT-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.71
Rot. Bonds4

About [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate

[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate (PubChem CID 155019622) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate
PubChem CID155019622
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate
SMILESCn1nc(C(F)F)cc1COC(=O)c1ccccc1
InChIInChI=1S/C13H12F2N2O2/c1-17-10(7-11(16-17)12(14)15)8-19-13(18)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3
InChIKeyZYLVNMXJLUXOMT-UHFFFAOYSA-N
XLogP2.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate?
The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate (CID 155019622) is [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate.
What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate?
The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate is Cn1nc(C(F)F)cc1COC(=O)c1ccccc1.
What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate?
The InChIKey is ZYLVNMXJLUXOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-17-10(7-11(16-17)12(14)15)8-19-13(18)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3.
What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate?
[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate has a molecular weight of 266.25 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl benzoate is sourced from PubChem (CID 155019622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).