1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole

C13H15BrN2 — CID 106765700

IUPAC1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc(CBr)cc2C)n1
InChIInChI=1S/C13H15BrN2/c1-9-6-12(8-14)4-5-13(9)16-11(3)7-10(2)15-16/h4-7H,8H2,1-3H3
InChIKeyXUUQIMJBXOXSIN-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.69
Rot. Bonds2

About 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole

1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole (PubChem CID 106765700) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole
PubChem CID106765700
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc(CBr)cc2C)n1
InChIInChI=1S/C13H15BrN2/c1-9-6-12(8-14)4-5-13(9)16-11(3)7-10(2)15-16/h4-7H,8H2,1-3H3
InChIKeyXUUQIMJBXOXSIN-UHFFFAOYSA-N
XLogP3.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,5-dimethylpyrazol-1-yl)-3-methylphenyl]-N-methylmethanamine
CID 62123849
5-(bromomethyl)-2-(3,5-dimethylpyrazol-1-yl)-3-methylpyridine
CID 107085726
1-(5-bromo-2-methylphenyl)-3,5-dimethylpyrazole
CID 130121149
1-(2-bromo-4-methylphenyl)-3,5-dimethylpyrazole
CID 82091650
1-(2-ethylphenyl)-3,5-dimethylpyrazole
CID 39240354
2-(3,5-dimethylpyrazol-1-yl)phenol
CID 761553
3-[4-(bromomethyl)-2-methylphenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107084019
N-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methyl]cyclopropanamine
CID 43282151
2-(4-bromo-2-methylphenyl)-5-methylpyrazol-3-amine
CID 82091925
4-bromo-2-(3,5-dimethylpyrazol-1-yl)aniline
CID 12746688
[2-(3,5-dimethylpyrazol-1-yl)phenyl]methanol
CID 12746736
N-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63072475

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole (CID 106765700) is 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole is Cc1cc(C)n(-c2ccc(CBr)cc2C)n1.
What is the InChIKey of 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole?
The InChIKey is XUUQIMJBXOXSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-9-6-12(8-14)4-5-13(9)16-11(3)7-10(2)15-16/h4-7H,8H2,1-3H3.
What are the key properties of 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole?
1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole has a molecular weight of 279.18 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-methylphenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 106765700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).