4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole

C16H12BrClN2S — CID 70300089

IUPAC4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole
SMILESCSc1ccc(-c2n[nH]c(Cl)c2-c2cccc(Br)c2)cc1
InChIInChI=1S/C16H12BrClN2S/c1-21-13-7-5-10(6-8-13)15-14(16(18)20-19-15)11-3-2-4-12(17)9-11/h2-9H,1H3,(H,19,20)
InChIKeyDEAYKOUXNUGICR-UHFFFAOYSA-N
MW379.71 g/mol
LogP5.88
Rot. Bonds3

About 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole

4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole (PubChem CID 70300089) has the molecular formula C16H12BrClN2S and a molecular weight of 379.71 g/mol. Its IUPAC name is 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole
PubChem CID70300089
Molecular FormulaC16H12BrClN2S
Molecular Weight379.71 g/mol
Exact Mass377.96
IUPAC Name4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole
SMILESCSc1ccc(-c2n[nH]c(Cl)c2-c2cccc(Br)c2)cc1
InChIInChI=1S/C16H12BrClN2S/c1-21-13-7-5-10(6-8-13)15-14(16(18)20-19-15)11-3-2-4-12(17)9-11/h2-9H,1H3,(H,19,20)
InChIKeyDEAYKOUXNUGICR-UHFFFAOYSA-N
XLogP5.88
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.71
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole?
The IUPAC name of 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole (CID 70300089) is 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole.
What is the SMILES notation for 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole?
The canonical SMILES for 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole is CSc1ccc(-c2n[nH]c(Cl)c2-c2cccc(Br)c2)cc1.
What is the InChIKey of 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole?
The InChIKey is DEAYKOUXNUGICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2S/c1-21-13-7-5-10(6-8-13)15-14(16(18)20-19-15)11-3-2-4-12(17)9-11/h2-9H,1H3,(H,19,20).
What are the key properties of 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole?
4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole has a molecular weight of 379.71 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-5-chloro-3-(4-methylsulfanylphenyl)-1H-pyrazole is sourced from PubChem (CID 70300089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).