1-[2-(bromomethyl)-4-methylphenyl]pyrazole

C11H11BrN2 — CID 106765702

IUPAC1-[2-(bromomethyl)-4-methylphenyl]pyrazole
SMILESCc1ccc(-n2cccn2)c(CBr)c1
InChIInChI=1S/C11H11BrN2/c1-9-3-4-11(10(7-9)8-12)14-6-2-5-13-14/h2-7H,8H2,1H3
InChIKeyOKMNUZVYTNNAQG-UHFFFAOYSA-N
MW251.13 g/mol
LogP3.08
Rot. Bonds2

About 1-[2-(bromomethyl)-4-methylphenyl]pyrazole

1-[2-(bromomethyl)-4-methylphenyl]pyrazole (PubChem CID 106765702) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-methylphenyl]pyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-methylphenyl]pyrazole
PubChem CID106765702
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name1-[2-(bromomethyl)-4-methylphenyl]pyrazole
SMILESCc1ccc(-n2cccn2)c(CBr)c1
InChIInChI=1S/C11H11BrN2/c1-9-3-4-11(10(7-9)8-12)14-6-2-5-13-14/h2-7H,8H2,1H3
InChIKeyOKMNUZVYTNNAQG-UHFFFAOYSA-N
XLogP3.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]pyrazole?
The IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]pyrazole (CID 106765702) is 1-[2-(bromomethyl)-4-methylphenyl]pyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)-4-methylphenyl]pyrazole?
The canonical SMILES for 1-[2-(bromomethyl)-4-methylphenyl]pyrazole is Cc1ccc(-n2cccn2)c(CBr)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-methylphenyl]pyrazole?
The InChIKey is OKMNUZVYTNNAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c1-9-3-4-11(10(7-9)8-12)14-6-2-5-13-14/h2-7H,8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-methylphenyl]pyrazole?
1-[2-(bromomethyl)-4-methylphenyl]pyrazole has a molecular weight of 251.13 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-methylphenyl]pyrazole is sourced from PubChem (CID 106765702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).