4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole

C17H15BrN2S — CID 79211846

IUPAC4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
SMILESCSc1ccccc1C(Br)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H15BrN2S/c1-21-16-10-6-5-9-15(16)17(18)13-11-19-20(12-13)14-7-3-2-4-8-14/h2-12,17H,1H3
InChIKeyMPSUUJSQGCGFBE-UHFFFAOYSA-N
MW359.29 g/mol
LogP5.08
Rot. Bonds4

About 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole

4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole (PubChem CID 79211846) has the molecular formula C17H15BrN2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
PubChem CID79211846
Molecular FormulaC17H15BrN2S
Molecular Weight359.29 g/mol
Exact Mass358.01
IUPAC Name4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
SMILESCSc1ccccc1C(Br)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H15BrN2S/c1-21-16-10-6-5-9-15(16)17(18)13-11-19-20(12-13)14-7-3-2-4-8-14/h2-12,17H,1H3
InChIKeyMPSUUJSQGCGFBE-UHFFFAOYSA-N
XLogP5.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 79212353
4-[bromo-(2-fluorophenyl)methyl]-1-phenylpyrazole
CID 61096147
4-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-phenylpyrazole
CID 63441722
4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole
CID 81112348
4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole
CID 82875056
4-[bromo-(4-bromophenyl)methyl]-1-phenylpyrazole
CID 63441319
4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole
CID 63441044
4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole
CID 61097557
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
(2-fluorophenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 43322500
4-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-1-phenylpyrazole
CID 66477141
1-(2-fluorophenyl)-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine
CID 43486021

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole?
The IUPAC name of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole (CID 79211846) is 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole?
The canonical SMILES for 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole is CSc1ccccc1C(Br)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole?
The InChIKey is MPSUUJSQGCGFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2S/c1-21-16-10-6-5-9-15(16)17(18)13-11-19-20(12-13)14-7-3-2-4-8-14/h2-12,17H,1H3.
What are the key properties of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole?
4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole has a molecular weight of 359.29 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole is sourced from PubChem (CID 79211846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).