1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole

C13H15BrN2 — CID 107085891

IUPAC1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole
SMILESCc1nn(-c2ccc(CBr)cc2)c(C)c1C
InChIInChI=1S/C13H15BrN2/c1-9-10(2)15-16(11(9)3)13-6-4-12(8-14)5-7-13/h4-7H,8H2,1-3H3
InChIKeyHGQBOCUYTDMXLW-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.69
Rot. Bonds2

About 1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole

1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole (PubChem CID 107085891) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole
PubChem CID107085891
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole
SMILESCc1nn(-c2ccc(CBr)cc2)c(C)c1C
InChIInChI=1S/C13H15BrN2/c1-9-10(2)15-16(11(9)3)13-6-4-12(8-14)5-7-13/h4-7H,8H2,1-3H3
InChIKeyHGQBOCUYTDMXLW-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

3,4,5-trimethyl-1-(4-propan-2-ylphenyl)pyrazole
CID 166116933
2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82514550
(1R)-1-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanamine
CID 78937591
2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzenethiol
CID 118409303
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine
CID 63816760
2-[2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanamine
CID 63815380
2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 61237756
5-bromo-2-[4-(bromomethyl)phenyl]-4-methyl-1,2,4-triazol-3-one
CID 156847559
1-(4-methoxy-3-methylphenyl)-3,4,5-trimethylpyrazole
CID 118236588
2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline
CID 82513276
ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311326
2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 62134606

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole?
The IUPAC name of 1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole (CID 107085891) is 1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole is Cc1nn(-c2ccc(CBr)cc2)c(C)c1C.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole?
The InChIKey is HGQBOCUYTDMXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-9-10(2)15-16(11(9)3)13-6-4-12(8-14)5-7-13/h4-7H,8H2,1-3H3.
What are the key properties of 1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole?
1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole 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)phenyl]-3,4,5-trimethylpyrazole is sourced from PubChem (CID 107085891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).