3-(bromomethyl)-5-methyl-1H-pyrazole

C5H7BrN2 — CID 20557696

IUPAC3-(bromomethyl)-5-methyl-1H-pyrazole
SMILESCc1cc(CBr)n[nH]1
InChIInChI=1S/C5H7BrN2/c1-4-2-5(3-6)8-7-4/h2H,3H2,1H3,(H,7,8)
InChIKeySRJGKDHITZNPJY-UHFFFAOYSA-N
MW175.03 g/mol
LogP1.61
Rot. Bonds1

About 3-(bromomethyl)-5-methyl-1H-pyrazole

3-(bromomethyl)-5-methyl-1H-pyrazole (PubChem CID 20557696) has the molecular formula C5H7BrN2 and a molecular weight of 175.03 g/mol. Its IUPAC name is 3-(bromomethyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-methyl-1H-pyrazole
PubChem CID20557696
Molecular FormulaC5H7BrN2
Molecular Weight175.03 g/mol
Exact Mass173.98
IUPAC Name3-(bromomethyl)-5-methyl-1H-pyrazole
SMILESCc1cc(CBr)n[nH]1
InChIInChI=1S/C5H7BrN2/c1-4-2-5(3-6)8-7-4/h2H,3H2,1H3,(H,7,8)
InChIKeySRJGKDHITZNPJY-UHFFFAOYSA-N
XLogP1.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.03
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(bromomethyl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(bromomethyl)-5-methyl-1H-pyrazole (CID 20557696) is 3-(bromomethyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(bromomethyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(bromomethyl)-5-methyl-1H-pyrazole is Cc1cc(CBr)n[nH]1.
What is the InChIKey of 3-(bromomethyl)-5-methyl-1H-pyrazole?
The InChIKey is SRJGKDHITZNPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN2/c1-4-2-5(3-6)8-7-4/h2H,3H2,1H3,(H,7,8).
What are the key properties of 3-(bromomethyl)-5-methyl-1H-pyrazole?
3-(bromomethyl)-5-methyl-1H-pyrazole has a molecular weight of 175.03 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 20557696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).