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

C17H15BrN2 — CID 11404650

IUPAC3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole
SMILESCc1ccc(-n2nc(CBr)cc2-c2ccccc2)cc1
InChIInChI=1S/C17H15BrN2/c1-13-7-9-16(10-8-13)20-17(11-15(12-18)19-20)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyPFBNBZRSZUUELB-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.74
Rot. Bonds3

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

3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole (PubChem CID 11404650) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole
PubChem CID11404650
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole
SMILESCc1ccc(-n2nc(CBr)cc2-c2ccccc2)cc1
InChIInChI=1S/C17H15BrN2/c1-13-7-9-16(10-8-13)20-17(11-15(12-18)19-20)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyPFBNBZRSZUUELB-UHFFFAOYSA-N
XLogP4.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.74
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-chlorophenyl)-5-phenylpyrazole
CID 11450880
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
3-methyl-1,5-bis(4-methylphenyl)pyrazole
CID 59881727
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]methanol
CID 11471651
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-4-methyl-N-phenylaniline
CID 59499972
3-(2-chloroethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
CID 154721614
[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methanamine
CID 52951388
3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole
CID 22832010
9-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]phenyl]carbazole
CID 59499994
3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol
CID 141136451
1-(4-chlorophenyl)-3-methyl-5-phenylpyrazole
CID 4255927

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole?
The IUPAC name of 3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole (CID 11404650) is 3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole is Cc1ccc(-n2nc(CBr)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole?
The InChIKey is PFBNBZRSZUUELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2/c1-13-7-9-16(10-8-13)20-17(11-15(12-18)19-20)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of 3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole?
3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole has a molecular weight of 327.23 g/mol, XLogP of 4.74, 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-methylphenyl)-5-phenylpyrazole is sourced from PubChem (CID 11404650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).