5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole

C13H11BrN4S — CID 171976655

IUPAC5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole
SMILESCSc1n[nH]c(-c2ccc(Br)cc2)c1-n1ccnc1
InChIInChI=1S/C13H11BrN4S/c1-19-13-12(18-7-6-15-8-18)11(16-17-13)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,16,17)
InChIKeyDPOUIZKOAHGXPC-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.75
Rot. Bonds3

About 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole

5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole (PubChem CID 171976655) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole
PubChem CID171976655
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole
SMILESCSc1n[nH]c(-c2ccc(Br)cc2)c1-n1ccnc1
InChIInChI=1S/C13H11BrN4S/c1-19-13-12(18-7-6-15-8-18)11(16-17-13)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,16,17)
InChIKeyDPOUIZKOAHGXPC-UHFFFAOYSA-N
XLogP3.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole?
The IUPAC name of 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole (CID 171976655) is 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole.
What is the SMILES notation for 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole?
The canonical SMILES for 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole is CSc1n[nH]c(-c2ccc(Br)cc2)c1-n1ccnc1.
What is the InChIKey of 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole?
The InChIKey is DPOUIZKOAHGXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c1-19-13-12(18-7-6-15-8-18)11(16-17-13)9-2-4-10(14)5-3-9/h2-8H,1H3,(H,16,17).
What are the key properties of 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole?
5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole has a molecular weight of 335.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-imidazol-1-yl-3-methylsulfanyl-1H-pyrazole is sourced from PubChem (CID 171976655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).