4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole

C15H19BrN2 — CID 103018532

IUPAC4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole
SMILESCc1ccccc1C(CBr)CCc1cnn(C)c1
InChIInChI=1S/C15H19BrN2/c1-12-5-3-4-6-15(12)14(9-16)8-7-13-10-17-18(2)11-13/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyBOXLAAGQAVEVJH-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.84
Rot. Bonds5

About 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole

4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole (PubChem CID 103018532) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole
PubChem CID103018532
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole
SMILESCc1ccccc1C(CBr)CCc1cnn(C)c1
InChIInChI=1S/C15H19BrN2/c1-12-5-3-4-6-15(12)14(9-16)8-7-13-10-17-18(2)11-13/h3-6,10-11,14H,7-9H2,1-2H3
InChIKeyBOXLAAGQAVEVJH-UHFFFAOYSA-N
XLogP3.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.84
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

4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole
CID 103018542
1-(2-bromo-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 114024293
4-[3-bromo-2-(2-bromophenyl)propyl]-1-methylpyrazole
CID 79454417
1-(2-fluoro-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103030310
1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006091
1-(2-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103009628
N-ethyl-2-(2-fluorophenyl)-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014723
1-(1-bromo-5-methylhexan-2-yl)-2-methylbenzene
CID 79418529
(2R)-2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 97194638
1-(2,3-dimethylphenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 103030048
2-(dimethylamino)-N-methyl-2-(2-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 72873094
1-(2,5-dimethylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103030043

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole?
The IUPAC name of 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole (CID 103018532) is 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole.
What is the SMILES notation for 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole?
The canonical SMILES for 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole is Cc1ccccc1C(CBr)CCc1cnn(C)c1.
What is the InChIKey of 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole?
The InChIKey is BOXLAAGQAVEVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-12-5-3-4-6-15(12)14(9-16)8-7-13-10-17-18(2)11-13/h3-6,10-11,14H,7-9H2,1-2H3.
What are the key properties of 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole?
4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole has a molecular weight of 307.24 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole is sourced from PubChem (CID 103018532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).