methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate

C13H14N2O4 — CID 126575695

IUPACmethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1COc1ccn(O)n1
InChIInChI=1S/C13H14N2O4/c1-9-4-3-5-10(13(16)18-2)11(9)8-19-12-6-7-15(17)14-12/h3-7,17H,8H2,1-2H3
InChIKeyUZWOTTWFEKNDMD-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.79
Rot. Bonds4

About methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate

methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate (PubChem CID 126575695) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
PubChem CID126575695
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1COc1ccn(O)n1
InChIInChI=1S/C13H14N2O4/c1-9-4-3-5-10(13(16)18-2)11(9)8-19-12-6-7-15(17)14-12/h3-7,17H,8H2,1-2H3
InChIKeyUZWOTTWFEKNDMD-UHFFFAOYSA-N
XLogP1.79
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 138495699
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 158573209
1-hydroxy-3-[(2-methyl-6-nitrophenyl)methoxy]pyrazole
CID 126575691
ethyl 3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579791
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzamide
CID 126580039
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
CID 126579759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate?
The IUPAC name of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate (CID 126575695) is methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate is COC(=O)c1cccc(C)c1COc1ccn(O)n1.
What is the InChIKey of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate?
The InChIKey is UZWOTTWFEKNDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-9-4-3-5-10(13(16)18-2)11(9)8-19-12-6-7-15(17)14-12/h3-7,17H,8H2,1-2H3.
What are the key properties of methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate?
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate has a molecular weight of 262.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate is sourced from PubChem (CID 126575695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).