4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole

C15H13BrN2S — CID 61097557

IUPAC4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole
SMILESCc1ccc(C(Br)c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C15H13BrN2S/c1-11-7-8-14(19-11)15(16)12-9-17-18(10-12)13-5-3-2-4-6-13/h2-10,15H,1H3
InChIKeyXZFANUZLFSKWIV-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.73
Rot. Bonds3

About 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole

4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole (PubChem CID 61097557) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole
PubChem CID61097557
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole
SMILESCc1ccc(C(Br)c2cnn(-c3ccccc3)c2)s1
InChIInChI=1S/C15H13BrN2S/c1-11-7-8-14(19-11)15(16)12-9-17-18(10-12)13-5-3-2-4-6-13/h2-10,15H,1H3
InChIKeyXZFANUZLFSKWIV-UHFFFAOYSA-N
XLogP4.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[bromo-(4-bromophenyl)methyl]-1-phenylpyrazole
CID 63441319
4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole
CID 63441044
4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
CID 79211846
4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole
CID 81112348
4-[bromo-(2-fluorophenyl)methyl]-1-phenylpyrazole
CID 61096147
4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole
CID 82875056
(5-bromo-4-methylthiophen-2-yl)-(1-phenylpyrazol-4-yl)methanol
CID 79996999
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
4-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-1-phenylpyrazole
CID 66477141
4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole
CID 61095952
N,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43486000
4-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-phenylpyrazole
CID 63441722

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole?
The IUPAC name of 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole (CID 61097557) is 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole?
The canonical SMILES for 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole is Cc1ccc(C(Br)c2cnn(-c3ccccc3)c2)s1.
What is the InChIKey of 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole?
The InChIKey is XZFANUZLFSKWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c1-11-7-8-14(19-11)15(16)12-9-17-18(10-12)13-5-3-2-4-6-13/h2-10,15H,1H3.
What are the key properties of 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole?
4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole has a molecular weight of 333.25 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole is sourced from PubChem (CID 61097557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).