4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole

C15H18Br2N2 — CID 79453870

IUPAC4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
SMILESCn1cc(CC(CBr)(CBr)Cc2ccccc2)cn1
InChIInChI=1S/C15H18Br2N2/c1-19-10-14(9-18-19)8-15(11-16,12-17)7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyUQVPCEHVBYCRKW-UHFFFAOYSA-N
MW386.13 g/mol
LogP3.98
Rot. Bonds6

About 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole

4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole (PubChem CID 79453870) has the molecular formula C15H18Br2N2 and a molecular weight of 386.13 g/mol. Its IUPAC name is 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
PubChem CID79453870
Molecular FormulaC15H18Br2N2
Molecular Weight386.13 g/mol
Exact Mass383.98
IUPAC Name4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
SMILESCn1cc(CC(CBr)(CBr)Cc2ccccc2)cn1
InChIInChI=1S/C15H18Br2N2/c1-19-10-14(9-18-19)8-15(11-16,12-17)7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyUQVPCEHVBYCRKW-UHFFFAOYSA-N
XLogP3.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.13
LogP ≤ 53.98
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

N-benzyl-2-bromo-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 80678771
4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole
CID 66050049
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole
CID 79445550
4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole
CID 79455421
1-(1-methylpyrazol-4-yl)-2-phenylpentan-2-ol
CID 62127136
2-(1-methylpyrazol-4-yl)-1-phenylbutan-2-ol
CID 79007571
2-benzyl-2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]butane-1,2-diamine
CID 79008921
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
CID 79453279
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257
N-benzyl-1-(1-methylpyrazol-4-yl)propan-2-amine
CID 122157851
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836

Frequently Asked Questions

What is the IUPAC name of 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole?
The IUPAC name of 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole (CID 79453870) is 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole is Cn1cc(CC(CBr)(CBr)Cc2ccccc2)cn1.
What is the InChIKey of 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole?
The InChIKey is UQVPCEHVBYCRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2N2/c1-19-10-14(9-18-19)8-15(11-16,12-17)7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole?
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole has a molecular weight of 386.13 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole is sourced from PubChem (CID 79453870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).