4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole

C15H18BrFN2 — CID 103018495

IUPAC4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole
SMILESCn1cc(CCC(CBr)Cc2cccc(F)c2)cn1
InChIInChI=1S/C15H18BrFN2/c1-19-11-14(10-18-19)6-5-13(9-16)7-12-3-2-4-15(17)8-12/h2-4,8,10-11,13H,5-7,9H2,1H3
InChIKeyHQTZYDZAMMOUIF-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.75
Rot. Bonds6

About 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole

4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole (PubChem CID 103018495) has the molecular formula C15H18BrFN2 and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole
PubChem CID103018495
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC Name4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole
SMILESCn1cc(CCC(CBr)Cc2cccc(F)c2)cn1
InChIInChI=1S/C15H18BrFN2/c1-19-11-14(10-18-19)6-5-13(9-16)7-12-3-2-4-15(17)8-12/h2-4,8,10-11,13H,5-7,9H2,1H3
InChIKeyHQTZYDZAMMOUIF-UHFFFAOYSA-N
XLogP3.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.75
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-[(3-bromophenyl)methyl]-4-chlorobutyl]-1-methylpyrazole
CID 103018312
[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-(2-benzyl-3-bromopropyl)-3-fluorobenzene
CID 66047635
2-(3-fluorophenyl)-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014697
(2R)-4-(3-fluorophenyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 96559898
2-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014288
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
4-[3-bromo-2-(bromomethyl)-2-(3-fluorophenyl)propyl]-1-methylpyrazole
CID 79455421
1-(3-bromophenyl)-N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103009371
4-[4-bromo-3-(3-methylphenyl)butyl]-1-methylpyrazole
CID 103018542
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 103014294

Frequently Asked Questions

What is the IUPAC name of 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole?
The IUPAC name of 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole (CID 103018495) is 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole?
The canonical SMILES for 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole is Cn1cc(CCC(CBr)Cc2cccc(F)c2)cn1.
What is the InChIKey of 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole?
The InChIKey is HQTZYDZAMMOUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2/c1-19-11-14(10-18-19)6-5-13(9-16)7-12-3-2-4-15(17)8-12/h2-4,8,10-11,13H,5-7,9H2,1H3.
What are the key properties of 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole?
4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole has a molecular weight of 325.23 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(bromomethyl)-4-(3-fluorophenyl)butyl]-1-methylpyrazole is sourced from PubChem (CID 103018495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).