2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole

C32H22BrN5S — CID 139228323

IUPAC2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)n(-c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C32H22BrN5S/c1-21-11-13-22(14-12-21)28-19-29(38(35-28)32-34-27-9-5-6-10-30(27)39-32)26-20-37(25-7-3-2-4-8-25)36-31(26)23-15-17-24(33)18-16-23/h2-20H,1H3
InChIKeyWMJDIHMWVUAGAK-UHFFFAOYSA-N
MW588.53 g/mol
LogP8.74
Rot. Bonds5

About 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole

2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole (PubChem CID 139228323) has the molecular formula C32H22BrN5S and a molecular weight of 588.53 g/mol. Its IUPAC name is 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole
PubChem CID139228323
Molecular FormulaC32H22BrN5S
Molecular Weight588.53 g/mol
Exact Mass587.08
IUPAC Name2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)n(-c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C32H22BrN5S/c1-21-11-13-22(14-12-21)28-19-29(38(35-28)32-34-27-9-5-6-10-30(27)39-32)26-20-37(25-7-3-2-4-8-25)36-31(26)23-15-17-24(33)18-16-23/h2-20H,1H3
InChIKeyWMJDIHMWVUAGAK-UHFFFAOYSA-N
XLogP8.74
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-1,3-benzothiazole
CID 70764172
N,N-bis[[1-(4-pentylphenyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 72197857
4-(4-bromophenyl)-2-[5-(1H-indol-3-yl)-3-phenylpyrazol-1-yl]-1,3-thiazole
CID 137228485
1-[1-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)pyrazol-4-yl]-N-(4-chlorophenyl)methanimine
CID 172453957
1-[1-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)pyrazol-4-yl]-N-(3-chlorophenyl)methanimine
CID 172468994
2-[3-(4-Bromophenyl)-1-phenyl-1h-pyrazol-4-yl]benzo[d]thiazole
CID 101838549
4-(4-Bromophenyl)-2-(3-(4-bromophenyl)-5-(3-(5-methyl-1-(4-tolyl)-1h-1,2,3-triazol-4-yl)-1-phenyl-1h-pyrazol-4-yl)-4,5-dihydro-1h-pyrazol-1-yl)thiazole
CID 129729283
2-(3-(4-Bromophenyl)-5-(3-(5-methyl-1-(4-tolyl)-1h-1,2,3-triazol-4-yl)-1-phenyl-1h-pyrazol-4-yl)-4,5-dihydro-1h-pyrazol-1-yl)-4-(5-methyl-1-(4-tolyl)-1h-1,2,3-triazol-4-yl)thiazole
CID 129729315
4-(4-Bromophenyl)-2-(3-(4-bromophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}-4,5-dihydro-1H-pyrazol-1-yl)-1,3-thiazole
CID 139051983
2-[5-[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole
CID 139228321
2-[5-[3-(4-Methylphenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole
CID 139228322
2-[5-[3-(4-Nitrophenyl)-1-phenylpyrazol-4-yl]-3-phenylpyrazol-1-yl]-1,3-benzothiazole
CID 139228324

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole (CID 139228323) is 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole is Cc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)n(-c3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole?
The InChIKey is WMJDIHMWVUAGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN5S/c1-21-11-13-22(14-12-21)28-19-29(38(35-28)32-34-27-9-5-6-10-30(27)39-32)26-20-37(25-7-3-2-4-8-25)36-31(26)23-15-17-24(33)18-16-23/h2-20H,1H3.
What are the key properties of 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole?
2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole has a molecular weight of 588.53 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3-(4-methylphenyl)pyrazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 139228323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).