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

C15H19BrN2 — CID 103018542

IUPAC4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole
SMILESCc1cccc(C(CBr)CCc2cnn(C)c2)c1
InChIInChI=1S/C15H19BrN2/c1-12-4-3-5-14(8-12)15(9-16)7-6-13-10-17-18(2)11-13/h3-5,8,10-11,15H,6-7,9H2,1-2H3
InChIKeyMOMBVTHZVTVYRT-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.84
Rot. Bonds5

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

4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole (PubChem CID 103018542) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole
PubChem CID103018542
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole
SMILESCc1cccc(C(CBr)CCc2cnn(C)c2)c1
InChIInChI=1S/C15H19BrN2/c1-12-4-3-5-14(8-12)15(9-16)7-6-13-10-17-18(2)11-13/h3-5,8,10-11,15H,6-7,9H2,1-2H3
InChIKeyMOMBVTHZVTVYRT-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

N-methyl-2-(3-methylphenyl)-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014636
4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole
CID 103018532
[1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-yl]hydrazine
CID 103025657
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
2-(3-fluorophenyl)-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014697
4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole
CID 103018495
N-ethyl-3-(3-methylphenyl)-1-(1-methylpyrazol-4-yl)propan-1-amine
CID 105104810
1-(2,5-dimethylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103030043
3-(1-methylpyrazol-4-yl)-1-(4-methyl-2-pyridinyl)propan-1-ol
CID 103008136
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
2-(3-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 79443440

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole?
The IUPAC name of 4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole (CID 103018542) is 4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole.
What is the SMILES notation for 4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole?
The canonical SMILES for 4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole is Cc1cccc(C(CBr)CCc2cnn(C)c2)c1.
What is the InChIKey of 4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole?
The InChIKey is MOMBVTHZVTVYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-12-4-3-5-14(8-12)15(9-16)7-6-13-10-17-18(2)11-13/h3-5,8,10-11,15H,6-7,9H2,1-2H3.
What are the key properties of 4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole?
4-[4-bromo-3-(3-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-(3-methylphenyl)butyl]-1-methylpyrazole is sourced from PubChem (CID 103018542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).