1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole

C14H11BrN2S — CID 56561715

IUPAC1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole
SMILESBrc1ccc(Cn2ccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C14H11BrN2S/c15-13-3-1-11(2-4-13)9-17-7-5-14(16-17)12-6-8-18-10-12/h1-8,10H,9H2
InChIKeyJKLZPWPJDYMLOL-UHFFFAOYSA-N
MW319.23 g/mol
LogP4.42
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole

1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole (PubChem CID 56561715) has the molecular formula C14H11BrN2S and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole
PubChem CID56561715
Molecular FormulaC14H11BrN2S
Molecular Weight319.23 g/mol
Exact Mass317.98
IUPAC Name1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole
SMILESBrc1ccc(Cn2ccc(-c3ccsc3)n2)cc1
InChIInChI=1S/C14H11BrN2S/c15-13-3-1-11(2-4-13)9-17-7-5-14(16-17)12-6-8-18-10-12/h1-8,10H,9H2
InChIKeyJKLZPWPJDYMLOL-UHFFFAOYSA-N
XLogP4.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole (CID 56561715) is 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole is Brc1ccc(Cn2ccc(-c3ccsc3)n2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole?
The InChIKey is JKLZPWPJDYMLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S/c15-13-3-1-11(2-4-13)9-17-7-5-14(16-17)12-6-8-18-10-12/h1-8,10H,9H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole?
1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole has a molecular weight of 319.23 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 56561715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).