1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole

C16H12BrFN2 — CID 107086140

IUPAC1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole
SMILESFc1ccc(-n2cc(-c3ccccc3)cn2)c(CBr)c1
InChIInChI=1S/C16H12BrFN2/c17-9-13-8-15(18)6-7-16(13)20-11-14(10-19-20)12-4-2-1-3-5-12/h1-8,10-11H,9H2
InChIKeyBCAISYIIMKJVCU-UHFFFAOYSA-N
MW331.19 g/mol
LogP4.57
Rot. Bonds3

About 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole

1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole (PubChem CID 107086140) has the molecular formula C16H12BrFN2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole
PubChem CID107086140
Molecular FormulaC16H12BrFN2
Molecular Weight331.19 g/mol
Exact Mass330.02
IUPAC Name1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole
SMILESFc1ccc(-n2cc(-c3ccccc3)cn2)c(CBr)c1
InChIInChI=1S/C16H12BrFN2/c17-9-13-8-15(18)6-7-16(13)20-11-14(10-19-20)12-4-2-1-3-5-12/h1-8,10-11H,9H2
InChIKeyBCAISYIIMKJVCU-UHFFFAOYSA-N
XLogP4.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 54.57
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

[5-fluoro-2-(4-phenylpyrazol-1-yl)phenyl]methanamine
CID 62771688
1-[4-(bromomethyl)-2-fluorophenyl]-4-phenylpyrazole
CID 107086139
1-[4-(bromomethyl)phenyl]-4-phenylpyrazole
CID 107086143
2-(bromomethyl)-4-fluoro-1-phenylbenzene
CID 59789301
3-(chloromethyl)-4-(4-phenylpyrazol-1-yl)pyridine
CID 81234038
N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 54910009
5-fluoro-4-methyl-2-(4-phenylpyrazol-1-yl)aniline
CID 103590874
5-chloro-2-(4-phenylpyrazol-1-yl)aniline
CID 62770426
3,5-difluoro-4-(4-phenylpyrazol-1-yl)aniline
CID 62772004
3-bromo-4-(4-phenylpyrazol-1-yl)pyridine
CID 104778680
5-bromo-3-(chloromethyl)-2-(4-phenylpyrazol-1-yl)pyridine
CID 62772214
1-[5-(chloromethyl)-2-methylphenyl]-4-phenylpyrazole
CID 105405941

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole?
The IUPAC name of 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole (CID 107086140) is 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole?
The canonical SMILES for 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole is Fc1ccc(-n2cc(-c3ccccc3)cn2)c(CBr)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole?
The InChIKey is BCAISYIIMKJVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2/c17-9-13-8-15(18)6-7-16(13)20-11-14(10-19-20)12-4-2-1-3-5-12/h1-8,10-11H,9H2.
What are the key properties of 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole?
1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole has a molecular weight of 331.19 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-fluorophenyl]-4-phenylpyrazole is sourced from PubChem (CID 107086140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).