methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate

C12H11BrN2O2 — CID 84617522

IUPACmethyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2ccc(CBr)n2)c1
InChIInChI=1S/C12H11BrN2O2/c1-17-12(16)9-3-2-4-11(7-9)15-6-5-10(8-13)14-15/h2-7H,8H2,1H3
InChIKeyYLBMNMCPVJMIQK-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.55
Rot. Bonds3

About methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate

methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate (PubChem CID 84617522) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate
PubChem CID84617522
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Namemethyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2ccc(CBr)n2)c1
InChIInChI=1S/C12H11BrN2O2/c1-17-12(16)9-3-2-4-11(7-9)15-6-5-10(8-13)14-15/h2-7H,8H2,1H3
InChIKeyYLBMNMCPVJMIQK-UHFFFAOYSA-N
XLogP2.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.55
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

3-[3-(bromomethyl)pyrazol-1-yl]benzoic acid
CID 84617491
methyl 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoate
CID 11709408
methyl 3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoate
CID 118404812
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
2-[1-(3-methoxyphenyl)pyrazol-3-yl]acetic acid
CID 82390451
methyl 3-(2-bromoimidazol-1-yl)benzoate
CID 172993276
methyl 3-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 84760298
methyl 3-(4-methylimidazol-1-yl)benzoate
CID 22224935
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate (CID 84617522) is methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate is COC(=O)c1cccc(-n2ccc(CBr)n2)c1.
What is the InChIKey of methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate?
The InChIKey is YLBMNMCPVJMIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-17-12(16)9-3-2-4-11(7-9)15-6-5-10(8-13)14-15/h2-7H,8H2,1H3.
What are the key properties of methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate?
methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate has a molecular weight of 295.14 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(bromomethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 84617522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).