3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole

C16H11BrClFN2 — CID 12886990

IUPAC3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole
SMILESFc1ccc(-n2cc(-c3ccc(Cl)cc3)c(CBr)n2)cc1
InChIInChI=1S/C16H11BrClFN2/c17-9-16-15(11-1-3-12(18)4-2-11)10-21(20-16)14-7-5-13(19)6-8-14/h1-8,10H,9H2
InChIKeyYMFDAYPDKZIZSE-UHFFFAOYSA-N
MW365.63 g/mol
LogP5.23
Rot. Bonds3

About 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole

3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole (PubChem CID 12886990) has the molecular formula C16H11BrClFN2 and a molecular weight of 365.63 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole
PubChem CID12886990
Molecular FormulaC16H11BrClFN2
Molecular Weight365.63 g/mol
Exact Mass363.98
IUPAC Name3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole
SMILESFc1ccc(-n2cc(-c3ccc(Cl)cc3)c(CBr)n2)cc1
InChIInChI=1S/C16H11BrClFN2/c17-9-16-15(11-1-3-12(18)4-2-11)10-21(20-16)14-7-5-13(19)6-8-14/h1-8,10H,9H2
InChIKeyYMFDAYPDKZIZSE-UHFFFAOYSA-N
XLogP5.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole?
The IUPAC name of 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole (CID 12886990) is 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole.
What is the SMILES notation for 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole?
The canonical SMILES for 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole is Fc1ccc(-n2cc(-c3ccc(Cl)cc3)c(CBr)n2)cc1.
What is the InChIKey of 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole?
The InChIKey is YMFDAYPDKZIZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFN2/c17-9-16-15(11-1-3-12(18)4-2-11)10-21(20-16)14-7-5-13(19)6-8-14/h1-8,10H,9H2.
What are the key properties of 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole?
3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole has a molecular weight of 365.63 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole is sourced from PubChem (CID 12886990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).