(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one

C43H27Br2N7O4S2 — CID 99647707

IUPAC(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one
SMILESO=C1[C@H](C(c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C43H27Br2N7O4S2/c44-30-17-11-25(12-18-30)33-23-57-42(46-33)50-40(53)36(38(48-50)28-7-3-1-4-8-28)35(27-15-21-32(22-16-27)52(55)56)37-39(29-9-5-2-6-10-29)49-51(41(37)54)43-47-34(24-58-43)26-13-19-31(45)20-14-26/h1-24,35-37H/t36-,37-/m1/s1
InChIKeySTLHCRWWMCXUDD-FZNHDDJXSA-N
MW929.68 g/mol
LogP10.59
Rot. Bonds10

About (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one

(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one (PubChem CID 99647707) has the molecular formula C43H27Br2N7O4S2 and a molecular weight of 929.68 g/mol. Its IUPAC name is (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one
PubChem CID99647707
Molecular FormulaC43H27Br2N7O4S2
Molecular Weight929.68 g/mol
Exact Mass926.99
IUPAC Name(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one
SMILESO=C1[C@H](C(c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C43H27Br2N7O4S2/c44-30-17-11-25(12-18-30)33-23-57-42(46-33)50-40(53)36(38(48-50)28-7-3-1-4-8-28)35(27-15-21-32(22-16-27)52(55)56)37-39(29-9-5-2-6-10-29)49-51(41(37)54)43-47-34(24-58-43)26-13-19-31(45)20-14-26/h1-24,35-37H/t36-,37-/m1/s1
InChIKeySTLHCRWWMCXUDD-FZNHDDJXSA-N
XLogP10.59
TPSA134.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.68
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one (CID 99647707) is (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one is O=C1[C@H](C(c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one?
The InChIKey is STLHCRWWMCXUDD-FZNHDDJXSA-N. The full InChI is InChI=1S/C43H27Br2N7O4S2/c44-30-17-11-25(12-18-30)33-23-57-42(46-33)50-40(53)36(38(48-50)28-7-3-1-4-8-28)35(27-15-21-32(22-16-27)52(55)56)37-39(29-9-5-2-6-10-29)49-51(41(37)54)43-47-34(24-58-43)26-13-19-31(45)20-14-26/h1-24,35-37H/t36-,37-/m1/s1.
What are the key properties of (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one?
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one has a molecular weight of 929.68 g/mol, XLogP of 10.59, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[[(4R)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 99647707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).