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

C13H13BrN2O3 — CID 158573209

IUPACmethyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(Br)c1COc1ccn(C)n1
InChIInChI=1S/C13H13BrN2O3/c1-16-7-6-12(15-16)19-8-10-9(13(17)18-2)4-3-5-11(10)14/h3-7H,8H2,1-2H3
InChIKeyHSIKCVLRXIXHHO-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.55
Rot. Bonds4

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

methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (PubChem CID 158573209) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
PubChem CID158573209
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Namemethyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
SMILESCOC(=O)c1cccc(Br)c1COc1ccn(C)n1
InChIInChI=1S/C13H13BrN2O3/c1-16-7-6-12(15-16)19-8-10-9(13(17)18-2)4-3-5-11(10)14/h3-7H,8H2,1-2H3
InChIKeyHSIKCVLRXIXHHO-UHFFFAOYSA-N
XLogP2.55
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The IUPAC name of methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate (CID 158573209) is methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate.
What is the SMILES notation for methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The canonical SMILES for methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is COC(=O)c1cccc(Br)c1COc1ccn(C)n1.
What is the InChIKey of methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
The InChIKey is HSIKCVLRXIXHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-16-7-6-12(15-16)19-8-10-9(13(17)18-2)4-3-5-11(10)14/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate?
methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate has a molecular weight of 325.16 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate is sourced from PubChem (CID 158573209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).