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

C14H15Br2FN2 — CID 79455421

IUPAC4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole
SMILESCn1cc(CC(CBr)(CBr)c2cccc(F)c2)cn1
InChIInChI=1S/C14H15Br2FN2/c1-19-8-11(7-18-19)6-14(9-15,10-16)12-3-2-4-13(17)5-12/h2-5,7-8H,6,9-10H2,1H3
InChIKeyPQQKDCQXMOWAOH-UHFFFAOYSA-N
MW390.09 g/mol
LogP3.83
Rot. Bonds5

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

4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole (PubChem CID 79455421) has the molecular formula C14H15Br2FN2 and a molecular weight of 390.09 g/mol. Its IUPAC name is 4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole
PubChem CID79455421
Molecular FormulaC14H15Br2FN2
Molecular Weight390.09 g/mol
Exact Mass387.96
IUPAC Name4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole
SMILESCn1cc(CC(CBr)(CBr)c2cccc(F)c2)cn1
InChIInChI=1S/C14H15Br2FN2/c1-19-8-11(7-18-19)6-14(9-15,10-16)12-3-2-4-13(17)5-12/h2-5,7-8H,6,9-10H2,1H3
InChIKeyPQQKDCQXMOWAOH-UHFFFAOYSA-N
XLogP3.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.09
LogP ≤ 53.83
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-chloro-2-(chloromethyl)-2-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 79453666
4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole
CID 103018495
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
CID 79453870
[1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-2-yl]hydrazine
CID 105204779
N-ethyl-1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 62126115
1-bromo-4-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]benzene
CID 79456088
1-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862293
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1-methylpyrazole
CID 79454018
3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-[(1-methylpyrazol-4-yl)methyl]propane-1,2-diamine
CID 114831216
4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole
CID 66050049
1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007220
4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole
CID 79456530

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole?
The IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole (CID 79455421) is 4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole?
The canonical SMILES for 4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole is Cn1cc(CC(CBr)(CBr)c2cccc(F)c2)cn1.
What is the InChIKey of 4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole?
The InChIKey is PQQKDCQXMOWAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2FN2/c1-19-8-11(7-18-19)6-14(9-15,10-16)12-3-2-4-13(17)5-12/h2-5,7-8H,6,9-10H2,1H3.
What are the key properties of 4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole?
4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole has a molecular weight of 390.09 g/mol, XLogP of 3.83, 5 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-(3-fluorophenyl)propyl]-1-methylpyrazole is sourced from PubChem (CID 79455421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).