3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole

C23H17BrN4S — CID 3008771

IUPAC3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)[nH]n2)cc1
InChIInChI=1S/C23H17BrN4S/c1-15-7-9-16(10-8-15)19-13-20(26-25-19)18-14-28(17-5-3-2-4-6-17)27-23(18)21-11-12-22(24)29-21/h2-14H,1H3,(H,25,26)
InChIKeyZZWURSKNFPFQIH-UHFFFAOYSA-N
MW461.39 g/mol
LogP6.73
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole

3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole (PubChem CID 3008771) has the molecular formula C23H17BrN4S and a molecular weight of 461.39 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole
PubChem CID3008771
Molecular FormulaC23H17BrN4S
Molecular Weight461.39 g/mol
Exact Mass460.04
IUPAC Name3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)[nH]n2)cc1
InChIInChI=1S/C23H17BrN4S/c1-15-7-9-16(10-8-15)19-13-20(26-25-19)18-14-28(17-5-3-2-4-6-17)27-23(18)21-11-12-22(24)29-21/h2-14H,1H3,(H,25,26)
InChIKeyZZWURSKNFPFQIH-UHFFFAOYSA-N
XLogP6.73
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methyl]ethanamine
CID 4792479
2,4-dimethyl-5-[5-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1H-pyrazol-3-yl]-1,3-thiazole
CID 132941094
3-[3-(5-Bromo-2-thienyl)-1-phenyl-pyrazol-4-yl]-5-(p-tolyl)-3,4-dihydropyrazole-2-carbaldehyde
CID 3008763
1-[3-[3-(5-Bromo-2-thienyl)-1-phenyl-pyrazol-4-yl]-5-(p-tolyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3008764
3-(5-bromo-2-thienyl)-1-phenyl-4-[3-(p-tolyl)-4,5-dihydro-1H-pyrazol-5-yl]pyrazole
CID 3008765
3-[3-(5-bromo-2-thienyl)-1-phenyl-pyrazol-4-yl]-N-phenyl-5-(p-tolyl)-3,4-dihydropyrazole-2-carbothioamide
CID 3008766
3-(5-Bromo-2-thienyl)-4-[2-nitroso-5-(p-tolyl)-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole
CID 3008767
3-(5-Bromo-2-thienyl)-4-[2-methylsulfonyl-5-(p-tolyl)-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole
CID 3008769
3-(5-Bromo-2-thienyl)-1-phenyl-4-[5-(p-tolyl)-2-(p-tolylsulfonyl)-3,4-dihydropyrazol-3-yl]pyrazole
CID 3008770
3-(5-Bromo-2-thienyl)-1-phenyl-4-[2-phenyl-5-(p-tolyl)pyrazol-3-yl]pyrazole
CID 3008772
4-[2,5-Bis(p-tolyl)pyrazol-3-yl]-3-(5-bromo-2-thienyl)-1-phenyl-pyrazole
CID 3008773
3-(4-methylphenyl)-1-phenyl-4-(3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole
CID 171349022

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole (CID 3008771) is 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole is Cc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)[nH]n2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole?
The InChIKey is ZZWURSKNFPFQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4S/c1-15-7-9-16(10-8-15)19-13-20(26-25-19)18-14-28(17-5-3-2-4-6-17)27-23(18)21-11-12-22(24)29-21/h2-14H,1H3,(H,25,26).
What are the key properties of 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole?
3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole has a molecular weight of 461.39 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole is sourced from PubChem (CID 3008771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).