3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole

C13H15BrN2 — CID 84617495

IUPAC3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole
SMILESCC(C)c1ccc(-n2ccc(CBr)n2)cc1
InChIInChI=1S/C13H15BrN2/c1-10(2)11-3-5-13(6-4-11)16-8-7-12(9-14)15-16/h3-8,10H,9H2,1-2H3
InChIKeyODXSOVCODUGREF-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.89
Rot. Bonds3

About 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole

3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole (PubChem CID 84617495) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole.

Molecular Properties

Compound Name3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole
PubChem CID84617495
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole
SMILESCC(C)c1ccc(-n2ccc(CBr)n2)cc1
InChIInChI=1S/C13H15BrN2/c1-10(2)11-3-5-13(6-4-11)16-8-7-12(9-14)15-16/h3-8,10H,9H2,1-2H3
InChIKeyODXSOVCODUGREF-UHFFFAOYSA-N
XLogP3.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.89
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 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole?
The IUPAC name of 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole (CID 84617495) is 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole.
What is the SMILES notation for 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole?
The canonical SMILES for 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole is CC(C)c1ccc(-n2ccc(CBr)n2)cc1.
What is the InChIKey of 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole?
The InChIKey is ODXSOVCODUGREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-10(2)11-3-5-13(6-4-11)16-8-7-12(9-14)15-16/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole?
3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole has a molecular weight of 279.18 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole is sourced from PubChem (CID 84617495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).