3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole

C14H15Br2ClN2 — CID 82881876

IUPAC3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
SMILESCn1ccc(CC(CBr)(CBr)c2cccc(Cl)c2)n1
InChIInChI=1S/C14H15Br2ClN2/c1-19-6-5-13(18-19)8-14(9-15,10-16)11-3-2-4-12(17)7-11/h2-7H,8-10H2,1H3
InChIKeyIWVDOCONYAMTPV-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.34
Rot. Bonds5

About 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole

3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole (PubChem CID 82881876) has the molecular formula C14H15Br2ClN2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
PubChem CID82881876
Molecular FormulaC14H15Br2ClN2
Molecular Weight406.55 g/mol
Exact Mass403.93
IUPAC Name3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
SMILESCn1ccc(CC(CBr)(CBr)c2cccc(Cl)c2)n1
InChIInChI=1S/C14H15Br2ClN2/c1-19-6-5-13(18-19)8-14(9-15,10-16)11-3-2-4-12(17)7-11/h2-7H,8-10H2,1H3
InChIKeyIWVDOCONYAMTPV-UHFFFAOYSA-N
XLogP4.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.34
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-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-methylpyrazole
CID 82871774
1-[1-bromo-2-(bromomethyl)-3-methoxypropan-2-yl]-3-chlorobenzene
CID 103985355
1-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]-3-chlorobenzene
CID 83169386
1-(3-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 104626269
1-chloro-3-(1,2,3-tribromopropan-2-yl)benzene
CID 10960134
1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82870331
2-(3-fluorophenyl)-1-(1-methylpyrazol-3-yl)propan-2-ol
CID 82868856
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
4-[3-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 79453666
2-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)-N-propan-2-ylpropan-1-amine
CID 82870491
1-(1-methylpyrazol-3-yl)-2-phenylbutan-2-amine
CID 82869830
2-(4-bromophenyl)-1-(1-methylpyrazol-3-yl)propan-2-amine
CID 82869106

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole?
The IUPAC name of 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole (CID 82881876) is 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole.
What is the SMILES notation for 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole?
The canonical SMILES for 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole is Cn1ccc(CC(CBr)(CBr)c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole?
The InChIKey is IWVDOCONYAMTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2ClN2/c1-19-6-5-13(18-19)8-14(9-15,10-16)11-3-2-4-12(17)7-11/h2-7H,8-10H2,1H3.
What are the key properties of 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole?
3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole has a molecular weight of 406.55 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(bromomethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole is sourced from PubChem (CID 82881876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).