3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole

C16H12BrClN2 — CID 11450880

IUPAC3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
SMILESClc1ccc(-n2nc(CBr)cc2-c2ccccc2)cc1
InChIInChI=1S/C16H12BrClN2/c17-11-14-10-16(12-4-2-1-3-5-12)20(19-14)15-8-6-13(18)7-9-15/h1-10H,11H2
InChIKeyHXWFIANFXHLRBA-UHFFFAOYSA-N
MW347.64 g/mol
LogP5.09
Rot. Bonds3

About 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole

3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole (PubChem CID 11450880) has the molecular formula C16H12BrClN2 and a molecular weight of 347.64 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
PubChem CID11450880
Molecular FormulaC16H12BrClN2
Molecular Weight347.64 g/mol
Exact Mass345.99
IUPAC Name3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
SMILESClc1ccc(-n2nc(CBr)cc2-c2ccccc2)cc1
InChIInChI=1S/C16H12BrClN2/c17-11-14-10-16(12-4-2-1-3-5-12)20(19-14)15-8-6-13(18)7-9-15/h1-10H,11H2
InChIKeyHXWFIANFXHLRBA-UHFFFAOYSA-N
XLogP5.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.64
LogP ≤ 55.09
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

3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole
CID 11404650
[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]methanol
CID 11471651
3-(2-chloroethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
CID 154721614
2-[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]acetic acid
CID 54484375
1-(4-chlorophenyl)-3-methyl-5-phenylpyrazole
CID 4255927
3-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]propanoic acid
CID 14497452
1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)pyrazole
CID 135065605
[1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071935
1-(4-chlorophenyl)-N-methyl-5-phenylpyrazole-3-carboxamide
CID 164610011
1,3,5-triphenylpyrazole
CID 626614
2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetic acid
CID 12052546
[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methanamine
CID 52951388

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole?
The IUPAC name of 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole (CID 11450880) is 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole?
The canonical SMILES for 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole is Clc1ccc(-n2nc(CBr)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole?
The InChIKey is HXWFIANFXHLRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2/c17-11-14-10-16(12-4-2-1-3-5-12)20(19-14)15-8-6-13(18)7-9-15/h1-10H,11H2.
What are the key properties of 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole?
3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole has a molecular weight of 347.64 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole is sourced from PubChem (CID 11450880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).