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

C43H27Br2N7O4S2 — CID 3731525

IUPAC2-[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
SMILESO=c1c(C(c2cccc([N+](=O)[O-])c2)c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)c(-c2ccccc2)[nH]n1-c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C43H27Br2N7O4S2/c44-30-18-14-25(15-19-30)33-23-57-42(46-33)50-40(53)36(38(48-50)27-8-3-1-4-9-27)35(29-12-7-13-32(22-29)52(55)56)37-39(28-10-5-2-6-11-28)49-51(41(37)54)43-47-34(24-58-43)26-16-20-31(45)21-17-26/h1-24,35,48-49H
InChIKeyKUSHCSCRQASQFB-UHFFFAOYSA-N
MW929.68 g/mol
LogP10.84
Rot. Bonds10

About 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

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 (PubChem CID 3731525) has the molecular formula C43H27Br2N7O4S2 and a molecular weight of 929.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID3731525
Molecular FormulaC43H27Br2N7O4S2
Molecular Weight929.68 g/mol
Exact Mass926.99
IUPAC Name2-[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
SMILESO=c1c(C(c2cccc([N+](=O)[O-])c2)c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)c(-c2ccccc2)[nH]n1-c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C43H27Br2N7O4S2/c44-30-18-14-25(15-19-30)33-23-57-42(46-33)50-40(53)36(38(48-50)27-8-3-1-4-9-27)35(29-12-7-13-32(22-29)52(55)56)37-39(28-10-5-2-6-11-28)49-51(41(37)54)43-47-34(24-58-43)26-16-20-31(45)21-17-26/h1-24,35,48-49H
InChIKeyKUSHCSCRQASQFB-UHFFFAOYSA-N
XLogP10.84
TPSA144.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.68
LogP ≤ 510.84
H-Bond Donors ≤ 52
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c(C(c2cccc([N+](=O)[O-])c2)c2c(-c3ccccc3)[nH]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)c(-c2ccccc2)[nH]n1-c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 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?
The InChIKey is KUSHCSCRQASQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27Br2N7O4S2/c44-30-18-14-25(15-19-30)33-23-57-42(46-33)50-40(53)36(38(48-50)27-8-3-1-4-9-27)35(29-12-7-13-32(22-29)52(55)56)37-39(28-10-5-2-6-11-28)49-51(41(37)54)43-47-34(24-58-43)26-16-20-31(45)21-17-26/h1-24,35,48-49H.
What are the key properties of 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?
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 has a molecular weight of 929.68 g/mol, XLogP of 10.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3731525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).