4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one

C30H24Br2N6O2S — CID 170557313

IUPAC4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one
SMILESCC1=CN(c2ccncc2)C=C(O)N1C(c1ccc(Br)cc1)c1c(C)[nH]n(-c2nc(-c3cccc(Br)c3)cs2)c1=O
InChIInChI=1S/C30H24Br2N6O2S/c1-18-15-36(24-10-12-33-13-11-24)16-26(39)37(18)28(20-6-8-22(31)9-7-20)27-19(2)35-38(29(27)40)30-34-25(17-41-30)21-4-3-5-23(32)14-21/h3-17,28,35,39H,1-2H3
InChIKeyDCNOXQCIHUXNCA-UHFFFAOYSA-N
MW692.44 g/mol
LogP7.65
Rot. Bonds6

About 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one

4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one (PubChem CID 170557313) has the molecular formula C30H24Br2N6O2S and a molecular weight of 692.44 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one
PubChem CID170557313
Molecular FormulaC30H24Br2N6O2S
Molecular Weight692.44 g/mol
Exact Mass690.00
IUPAC Name4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one
SMILESCC1=CN(c2ccncc2)C=C(O)N1C(c1ccc(Br)cc1)c1c(C)[nH]n(-c2nc(-c3cccc(Br)c3)cs2)c1=O
InChIInChI=1S/C30H24Br2N6O2S/c1-18-15-36(24-10-12-33-13-11-24)16-26(39)37(18)28(20-6-8-22(31)9-7-20)27-19(2)35-38(29(27)40)30-34-25(17-41-30)21-4-3-5-23(32)14-21/h3-17,28,35,39H,1-2H3
InChIKeyDCNOXQCIHUXNCA-UHFFFAOYSA-N
XLogP7.65
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.44
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3931564
3-(4-bromophenyl)-3-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-2-cyanopropanamide
CID 2864328
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
CID 4224477
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 3988169
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-phenyl-1H-pyrazol-3-one
CID 3731525
3-(4-bromophenyl)-2-cyano-3-[3-oxo-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]propanamide
CID 2864963
5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3939931
5-methyl-4-[(3-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 2838724
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
CID 2841624
4-[[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]diazenyl]benzoate
CID 135830981
N-(3,4-dimethylphenyl)-2-[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]acetamide
CID 46269222
N-(3-acetylphenyl)-2-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]acetamide
CID 20898666

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one (CID 170557313) is 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one is CC1=CN(c2ccncc2)C=C(O)N1C(c1ccc(Br)cc1)c1c(C)[nH]n(-c2nc(-c3cccc(Br)c3)cs2)c1=O.
What is the InChIKey of 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is DCNOXQCIHUXNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Br2N6O2S/c1-18-15-36(24-10-12-33-13-11-24)16-26(39)37(18)28(20-6-8-22(31)9-7-20)27-19(2)35-38(29(27)40)30-34-25(17-41-30)21-4-3-5-23(32)14-21/h3-17,28,35,39H,1-2H3.
What are the key properties of 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one?
4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 692.44 g/mol, XLogP of 7.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-(2-hydroxy-6-methyl-4-pyridin-4-ylpyrazin-1-yl)methyl]-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 170557313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).