4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole

C16H20Br2N2 — CID 79456530

IUPAC4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CBr)(CBr)c2ccc(C)cc2)cn1
InChIInChI=1S/C16H20Br2N2/c1-3-20-10-14(9-19-20)8-16(11-17,12-18)15-6-4-13(2)5-7-15/h4-7,9-10H,3,8,11-12H2,1-2H3
InChIKeyPZNBEFFKZJIIDC-UHFFFAOYSA-N
MW400.16 g/mol
LogP4.48
Rot. Bonds6

About 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole

4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole (PubChem CID 79456530) has the molecular formula C16H20Br2N2 and a molecular weight of 400.16 g/mol. Its IUPAC name is 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole
PubChem CID79456530
Molecular FormulaC16H20Br2N2
Molecular Weight400.16 g/mol
Exact Mass398.00
IUPAC Name4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CBr)(CBr)c2ccc(C)cc2)cn1
InChIInChI=1S/C16H20Br2N2/c1-3-20-10-14(9-19-20)8-16(11-17,12-18)15-6-4-13(2)5-7-15/h4-7,9-10H,3,8,11-12H2,1-2H3
InChIKeyPZNBEFFKZJIIDC-UHFFFAOYSA-N
XLogP4.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.16
LogP ≤ 54.48
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

4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole
CID 79456415
2-[(1-ethylpyrazol-4-yl)methyl]-2-phenylbutan-1-amine
CID 62723308
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole
CID 79453485
2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450944
1,4-diethylpyrazole;ethane
CID 143641951
1-(1-ethylpyrazol-4-yl)-2-(4-methylphenyl)ethanol
CID 55061914
1-(1-ethylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66066757
4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole
CID 79455421
1-(1-ethylpyrazol-4-yl)-2-phenylpentan-2-amine
CID 62127656
[(1-ethylpyrazol-4-yl)-(4-methylphenyl)methyl]hydrazine
CID 105194304
4-(4-tert-butylphenyl)-1-ethylpyrazole
CID 126653145
1-amino-3-(1-ethylpyrazol-4-yl)-2-methylpropan-2-ol
CID 66037685

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole?
The IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole (CID 79456530) is 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole?
The canonical SMILES for 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole is CCn1cc(CC(CBr)(CBr)c2ccc(C)cc2)cn1.
What is the InChIKey of 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole?
The InChIKey is PZNBEFFKZJIIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2N2/c1-3-20-10-14(9-19-20)8-16(11-17,12-18)15-6-4-13(2)5-7-15/h4-7,9-10H,3,8,11-12H2,1-2H3.
What are the key properties of 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole?
4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole has a molecular weight of 400.16 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole is sourced from PubChem (CID 79456530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).