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

C15H16F2N2O3 — CID 162097860

IUPACethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(C(F)F)c1COc1ccn(C)n1
InChIInChI=1S/C15H16F2N2O3/c1-3-21-15(20)11-6-4-5-10(14(16)17)12(11)9-22-13-7-8-19(2)18-13/h4-8,14H,3,9H2,1-2H3
InChIKeyZEMLOTVYZXXMTG-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.11
Rot. Bonds6

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

ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (PubChem CID 162097860) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
PubChem CID162097860
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Nameethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCCOC(=O)c1cccc(C(F)F)c1COc1ccn(C)n1
InChIInChI=1S/C15H16F2N2O3/c1-3-21-15(20)11-6-4-5-10(14(16)17)12(11)9-22-13-7-8-19(2)18-13/h4-8,14H,3,9H2,1-2H3
InChIKeyZEMLOTVYZXXMTG-UHFFFAOYSA-N
XLogP3.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (CID 162097860) is ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is CCOC(=O)c1cccc(C(F)F)c1COc1ccn(C)n1.
What is the InChIKey of ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is ZEMLOTVYZXXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-3-21-15(20)11-6-4-5-10(14(16)17)12(11)9-22-13-7-8-19(2)18-13/h4-8,14H,3,9H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 310.30 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 162097860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).