5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole

C15H18BrClN2 — CID 66036167

IUPAC5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
SMILESCc1cc(CC(CCl)Cc2ccc(Br)cc2)n(C)n1
InChIInChI=1S/C15H18BrClN2/c1-11-7-15(19(2)18-11)9-13(10-17)8-12-3-5-14(16)6-4-12/h3-7,13H,8-10H2,1-2H3
InChIKeyWXJXLBDWAMUIME-UHFFFAOYSA-N
MW341.68 g/mol
LogP4.13
Rot. Bonds5

About 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole

5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole (PubChem CID 66036167) has the molecular formula C15H18BrClN2 and a molecular weight of 341.68 g/mol. Its IUPAC name is 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
PubChem CID66036167
Molecular FormulaC15H18BrClN2
Molecular Weight341.68 g/mol
Exact Mass340.03
IUPAC Name5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
SMILESCc1cc(CC(CCl)Cc2ccc(Br)cc2)n(C)n1
InChIInChI=1S/C15H18BrClN2/c1-11-7-15(19(2)18-11)9-13(10-17)8-12-3-5-14(16)6-4-12/h3-7,13H,8-10H2,1-2H3
InChIKeyWXJXLBDWAMUIME-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.68
LogP ≤ 54.13
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

5-[2-[(2-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
CID 66051020
5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole
CID 66041885
5-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole
CID 66050349
4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
CID 66035939
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene
CID 66036170
5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
5-[3-chloro-2-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 79418354
1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene
CID 103985115
1-(2,5-dimethylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 115811618
2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)propan-1-ol
CID 66059296
1-(4-bromo-2,6-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanol
CID 115811446
1-(5-bromofuran-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanamine
CID 104996300

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole (CID 66036167) is 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole is Cc1cc(CC(CCl)Cc2ccc(Br)cc2)n(C)n1.
What is the InChIKey of 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole?
The InChIKey is WXJXLBDWAMUIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2/c1-11-7-15(19(2)18-11)9-13(10-17)8-12-3-5-14(16)6-4-12/h3-7,13H,8-10H2,1-2H3.
What are the key properties of 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole?
5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole has a molecular weight of 341.68 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 66036167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).