ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate

C17H20N2O3 — CID 160994598

IUPACethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1cccc(C(=O)OCC)c1COc1ccn(C)n1
InChIInChI=1S/C17H20N2O3/c1-5-21-17(20)14-8-6-7-13(12(2)3)15(14)11-22-16-9-10-19(4)18-16/h6-10H,2,5,11H2,1,3-4H3
InChIKeyTVBPGKSOKLKJKR-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.21
Rot. Bonds6

About ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate

ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate (PubChem CID 160994598) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate
PubChem CID160994598
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate
SMILESC=C(C)c1cccc(C(=O)OCC)c1COc1ccn(C)n1
InChIInChI=1S/C17H20N2O3/c1-5-21-17(20)14-8-6-7-13(12(2)3)15(14)11-22-16-9-10-19(4)18-16/h6-10H,2,5,11H2,1,3-4H3
InChIKeyTVBPGKSOKLKJKR-UHFFFAOYSA-N
XLogP3.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-fluoro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159383303
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 160566932
3-[(2-iodo-6-prop-1-en-2-ylphenyl)methoxy]-1-methylpyrazole
CID 149409228
methyl 3-methyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 138495699
propyl 3-(difluoromethoxy)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 159704171
methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 158573209
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
CID 161300654
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791
N-chloro-3-ethyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 157106420
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 159230943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate?
The IUPAC name of ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate (CID 160994598) is ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate.
What is the SMILES notation for ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate?
The canonical SMILES for ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate is C=C(C)c1cccc(C(=O)OCC)c1COc1ccn(C)n1.
What is the InChIKey of ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate?
The InChIKey is TVBPGKSOKLKJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-5-21-17(20)14-8-6-7-13(12(2)3)15(14)11-22-16-9-10-19(4)18-16/h6-10H,2,5,11H2,1,3-4H3.
What are the key properties of ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate?
ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate has a molecular weight of 300.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-en-2-ylbenzoate is sourced from PubChem (CID 160994598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).