methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate

C14H14F2N2O3 — CID 152982705

IUPACmethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(C(F)F)c1COc1ccn(C)n1
InChIInChI=1S/C14H14F2N2O3/c1-18-7-6-12(17-18)21-8-11-9(13(15)16)4-3-5-10(11)14(19)20-2/h3-7,13H,8H2,1-2H3
InChIKeyUURSPSKWBKERHT-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.72
Rot. Bonds5

About methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate

methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (PubChem CID 152982705) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
PubChem CID152982705
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Namemethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(C(F)F)c1COc1ccn(C)n1
InChIInChI=1S/C14H14F2N2O3/c1-18-7-6-12(17-18)21-8-11-9(13(15)16)4-3-5-10(11)14(19)20-2/h3-7,13H,8H2,1-2H3
InChIKeyUURSPSKWBKERHT-UHFFFAOYSA-N
XLogP2.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (CID 152982705) is methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is COC(=O)c1cccc(C(F)F)c1COc1ccn(C)n1.
What is the InChIKey of methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is UURSPSKWBKERHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-18-7-6-12(17-18)21-8-11-9(13(15)16)4-3-5-10(11)14(19)20-2/h3-7,13H,8H2,1-2H3.
What are the key properties of methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 296.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 152982705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).