4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole

C14H17BrN2 — CID 165451622

IUPAC4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(C)cc1-c1ccc(CBr)cc1
InChIInChI=1S/C14H17BrN2/c1-10(2)14-13(9-17(3)16-14)12-6-4-11(8-15)5-7-12/h4-7,9-10H,8H2,1-3H3
InChIKeySYOFROQMIBGFLA-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.11
Rot. Bonds3

About 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole

4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole (PubChem CID 165451622) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole
PubChem CID165451622
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(C)cc1-c1ccc(CBr)cc1
InChIInChI=1S/C14H17BrN2/c1-10(2)14-13(9-17(3)16-14)12-6-4-11(8-15)5-7-12/h4-7,9-10H,8H2,1-3H3
InChIKeySYOFROQMIBGFLA-UHFFFAOYSA-N
XLogP4.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole?
The IUPAC name of 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole (CID 165451622) is 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole is CC(C)c1nn(C)cc1-c1ccc(CBr)cc1.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole?
The InChIKey is SYOFROQMIBGFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-10(2)14-13(9-17(3)16-14)12-6-4-11(8-15)5-7-12/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole?
4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole has a molecular weight of 293.21 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenyl]-1-methyl-3-propan-2-ylpyrazole is sourced from PubChem (CID 165451622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).