5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole

C14H16BrClN2 — CID 79454162

IUPAC5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole
SMILESCc1cc(CC(CBr)c2ccccc2Cl)n(C)n1
InChIInChI=1S/C14H16BrClN2/c1-10-7-12(18(2)17-10)8-11(9-15)13-5-3-4-6-14(13)16/h3-7,11H,8-9H2,1-2H3
InChIKeyWPZKERCFLINVQU-UHFFFAOYSA-N
MW327.65 g/mol
LogP4.10
Rot. Bonds4

About 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole

5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole (PubChem CID 79454162) has the molecular formula C14H16BrClN2 and a molecular weight of 327.65 g/mol. Its IUPAC name is 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole
PubChem CID79454162
Molecular FormulaC14H16BrClN2
Molecular Weight327.65 g/mol
Exact Mass326.02
IUPAC Name5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole
SMILESCc1cc(CC(CBr)c2ccccc2Cl)n(C)n1
InChIInChI=1S/C14H16BrClN2/c1-10-7-12(18(2)17-10)8-11(9-15)13-5-3-4-6-14(13)16/h3-7,11H,8-9H2,1-2H3
InChIKeyWPZKERCFLINVQU-UHFFFAOYSA-N
XLogP4.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.65
LogP ≤ 54.10
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

2-(2-chlorophenyl)-3-(2,5-dimethylpyrazol-3-yl)-N-ethylpropan-1-amine
CID 79449422
2-(2-chlorophenyl)-3-(2,5-dimethylpyrazol-3-yl)propanoic acid
CID 79439265
5-[3-chloro-2-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 79418354
1-(3-chloro-2-methylphenyl)-2-(2,5-dimethylpyrazol-3-yl)-N-methylethanamine
CID 107102582
5-[2-(chloromethyl)-3-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole
CID 66050349
2-(2-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)-N-methylpropan-1-amine
CID 79448466
1-(3-bromo-2-chlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethanol
CID 115811518
4-bromo-5-[3-bromo-2-(2-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79455166
1-(3-bromo-2-chlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)-N-methylethanamine
CID 104996334
2-[3-bromo-2-(2-chlorophenyl)propyl]-5-ethylthiophene
CID 79454711
5-[2-(bromomethyl)-3-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole
CID 66041885
1-(2-chlorofuran-3-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanol
CID 106693816

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole (CID 79454162) is 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole is Cc1cc(CC(CBr)c2ccccc2Cl)n(C)n1.
What is the InChIKey of 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole?
The InChIKey is WPZKERCFLINVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2/c1-10-7-12(18(2)17-10)8-11(9-15)13-5-3-4-6-14(13)16/h3-7,11H,8-9H2,1-2H3.
What are the key properties of 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole?
5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole has a molecular weight of 327.65 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(2-chlorophenyl)propyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 79454162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).