4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole

C15H18BrClN2 — CID 104846442

IUPAC4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC(C)C(Cl)c2ccccc2)c1Br
InChIInChI=1S/C15H18BrClN2/c1-10(15(17)12-7-5-4-6-8-12)9-13-14(16)11(2)18-19(13)3/h4-8,10,15H,9H2,1-3H3
InChIKeyOGLWJHRCYORDJT-UHFFFAOYSA-N
MW341.68 g/mol
LogP4.65
Rot. Bonds4

About 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole

4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole (PubChem CID 104846442) has the molecular formula C15H18BrClN2 and a molecular weight of 341.68 g/mol. Its IUPAC name is 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole
PubChem CID104846442
Molecular FormulaC15H18BrClN2
Molecular Weight341.68 g/mol
Exact Mass340.03
IUPAC Name4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(CC(C)C(Cl)c2ccccc2)c1Br
InChIInChI=1S/C15H18BrClN2/c1-10(15(17)12-7-5-4-6-8-12)9-13-14(16)11(2)18-19(13)3/h4-8,10,15H,9H2,1-3H3
InChIKeyOGLWJHRCYORDJT-UHFFFAOYSA-N
XLogP4.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.68
LogP ≤ 54.65
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-bromo-1,3-dimethylpyrazol-5-yl)-1-methoxy-1-phenylpropan-2-ol
CID 116756796
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-1-phenylpropan-1-ol
CID 104846129
4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 66048595
(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
CID 104891130
4-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-4-phenylbutan-2-one
CID 116598997
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-phenylbutanoic acid
CID 81007945
4-bromo-5-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 66049822
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-iodophenyl)ethanamine
CID 105000226
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 81492694
4-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-2-phenylbutan-1-amine
CID 81027340
3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-(4-bromophenyl)propan-1-ol
CID 79438618
5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole
CID 113460182

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole (CID 104846442) is 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole is Cc1nn(C)c(CC(C)C(Cl)c2ccccc2)c1Br.
What is the InChIKey of 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole?
The InChIKey is OGLWJHRCYORDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2/c1-10(15(17)12-7-5-4-6-8-12)9-13-14(16)11(2)18-19(13)3/h4-8,10,15H,9H2,1-3H3.
What are the key properties of 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole?
4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole has a molecular weight of 341.68 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-chloro-2-methyl-3-phenylpropyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 104846442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).