1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole

C8H12BrClN2 — CID 57143513

IUPAC1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCC(Cl)Br)n1
InChIInChI=1S/C8H12BrClN2/c1-6-5-7(2)12(11-6)4-3-8(9)10/h5,8H,3-4H2,1-2H3
InChIKeyPHVVVCCKGZWLST-UHFFFAOYSA-N
MW251.55 g/mol
LogP2.85
Rot. Bonds3

About 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole

1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole (PubChem CID 57143513) has the molecular formula C8H12BrClN2 and a molecular weight of 251.55 g/mol. Its IUPAC name is 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole
PubChem CID57143513
Molecular FormulaC8H12BrClN2
Molecular Weight251.55 g/mol
Exact Mass249.99
IUPAC Name1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCC(Cl)Br)n1
InChIInChI=1S/C8H12BrClN2/c1-6-5-7(2)12(11-6)4-3-8(9)10/h5,8H,3-4H2,1-2H3
InChIKeyPHVVVCCKGZWLST-UHFFFAOYSA-N
XLogP2.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.55
LogP ≤ 52.85
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

3,5-dimethyl-1-(3-methylbutyl)pyrazole
CID 59748002
2-amino-4-(3,5-dimethylpyrazol-1-yl)butanenitrile
CID 63029530
1-(6-chlorohexyl)-3,5-dimethylpyrazole
CID 62227990
1-ethyl-3,5-dimethylpyrazole
CID 565993
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]hydroxylamine
CID 122626197
1,3-bis[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]propan-2-ol
CID 15763415
3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole
CID 63810790
1-(2-ethoxyethyl)-3,5-dimethylpyrazole
CID 15154386
6-(3,5-dimethylpyrazol-1-yl)-N-ethylhexan-3-amine
CID 106800211
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]butan-2-amine
CID 62562787
1-[(E)-4-(3,5-dimethylpyrazol-1-yl)but-2-enyl]-3,5-dimethylpyrazole
CID 2055740
2-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]ethanol
CID 12074287

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole (CID 57143513) is 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole is Cc1cc(C)n(CCC(Cl)Br)n1.
What is the InChIKey of 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole?
The InChIKey is PHVVVCCKGZWLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrClN2/c1-6-5-7(2)12(11-6)4-3-8(9)10/h5,8H,3-4H2,1-2H3.
What are the key properties of 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole?
1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole has a molecular weight of 251.55 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-3-chloropropyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 57143513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).