propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate

C16H17F3N2O4 — CID 161300654

IUPACpropyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
SMILESCCCOC(=O)c1cccc(OC(F)(F)F)c1COc1ccn(C)n1
InChIInChI=1S/C16H17F3N2O4/c1-3-9-23-15(22)11-5-4-6-13(25-16(17,18)19)12(11)10-24-14-7-8-21(2)20-14/h4-8H,3,9-10H2,1-2H3
InChIKeyVHOJTFNYPMCVJN-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.46
Rot. Bonds7

About propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate

propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate (PubChem CID 161300654) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namepropyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
PubChem CID161300654
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Namepropyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
SMILESCCCOC(=O)c1cccc(OC(F)(F)F)c1COc1ccn(C)n1
InChIInChI=1S/C16H17F3N2O4/c1-3-9-23-15(22)11-5-4-6-13(25-16(17,18)19)12(11)10-24-14-7-8-21(2)20-14/h4-8H,3,9-10H2,1-2H3
InChIKeyVHOJTFNYPMCVJN-UHFFFAOYSA-N
XLogP3.46
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 3-(difluoromethoxy)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159704171
ethyl 3-fluoro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159383303
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 160566932
propyl 3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217951
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate
CID 160994598
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275
propyl 3-(difluoromethylsulfanyl)-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoate
CID 155217904
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572
propyl 3-ethenyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126576420
methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 158573209
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide
CID 126579472
N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
CID 157459494

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate?
The IUPAC name of propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate (CID 161300654) is propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate?
The canonical SMILES for propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate is CCCOC(=O)c1cccc(OC(F)(F)F)c1COc1ccn(C)n1.
What is the InChIKey of propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate?
The InChIKey is VHOJTFNYPMCVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-3-9-23-15(22)11-5-4-6-13(25-16(17,18)19)12(11)10-24-14-7-8-21(2)20-14/h4-8H,3,9-10H2,1-2H3.
What are the key properties of propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate?
propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate has a molecular weight of 358.32 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 161300654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).