methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate

C13H13BrN2O2 — CID 175002347

IUPACmethyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(CBr)n(C)n1
InChIInChI=1S/C13H13BrN2O2/c1-16-9(8-14)7-12(15-16)10-5-3-4-6-11(10)13(17)18-2/h3-7H,8H2,1-2H3
InChIKeyKRZFQTSYQSJDNP-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.77
Rot. Bonds3

About methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate

methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate (PubChem CID 175002347) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate
PubChem CID175002347
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Namemethyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(CBr)n(C)n1
InChIInChI=1S/C13H13BrN2O2/c1-16-9(8-14)7-12(15-16)10-5-3-4-6-11(10)13(17)18-2/h3-7H,8H2,1-2H3
InChIKeyKRZFQTSYQSJDNP-UHFFFAOYSA-N
XLogP2.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl 2-(3-phenyl-1,2-oxazol-5-yl)benzoate
CID 12789637
methyl 2-(3-bromo-5-chlorophenyl)benzoate
CID 142754386
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
methyl 2-triphenylen-2-ylbenzoate
CID 142724319
methyl 2-(6-chloropyrazin-2-yl)benzoate
CID 162718783
methyl 2-[5-(bromomethyl)-3-chloro-2-benzofuran-1-yl]benzoate
CID 57187661
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
CID 98076714
4-acetyl-6-(2-methoxyphenyl)-2-methylpyridazin-3-one
CID 82444114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate?
The IUPAC name of methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate (CID 175002347) is methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate is COC(=O)c1ccccc1-c1cc(CBr)n(C)n1.
What is the InChIKey of methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate?
The InChIKey is KRZFQTSYQSJDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-16-9(8-14)7-12(15-16)10-5-3-4-6-11(10)13(17)18-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate?
methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate has a molecular weight of 309.16 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-1-methylpyrazol-3-yl]benzoate is sourced from PubChem (CID 175002347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).