4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one

C45H31N9O9S2 — CID 25082620

IUPAC4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(C(c4cc([N+](=O)[O-])ccc4O)c4c(-c5ccc([N+](=O)[O-])cc5)[nH]n(-c5nc(-c6ccc(C)cc6)cs5)c4=O)c3=O)n2)cc1
InChIInChI=1S/C45H31N9O9S2/c1-24-3-7-26(8-4-24)34-22-64-44(46-34)50-42(56)38(40(48-50)28-11-15-30(16-12-28)52(58)59)37(33-21-32(54(62)63)19-20-36(33)55)39-41(29-13-17-31(18-14-29)53(60)61)49-51(43(39)57)45-47-35(23-65-45)27-9-5-25(2)6-10-27/h3-23,37,48-49,55H,1-2H3
InChIKeyBMDBUAFDYRUIRY-UHFFFAOYSA-N
MW905.93 g/mol
LogP9.45
Rot. Bonds12

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

4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 25082620) has the molecular formula C45H31N9O9S2 and a molecular weight of 905.93 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID25082620
Molecular FormulaC45H31N9O9S2
Molecular Weight905.93 g/mol
Exact Mass905.17
IUPAC Name4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(C(c4cc([N+](=O)[O-])ccc4O)c4c(-c5ccc([N+](=O)[O-])cc5)[nH]n(-c5nc(-c6ccc(C)cc6)cs5)c4=O)c3=O)n2)cc1
InChIInChI=1S/C45H31N9O9S2/c1-24-3-7-26(8-4-24)34-22-64-44(46-34)50-42(56)38(40(48-50)28-11-15-30(16-12-28)52(58)59)37(33-21-32(54(62)63)19-20-36(33)55)39-41(29-13-17-31(18-14-29)53(60)61)49-51(43(39)57)45-47-35(23-65-45)27-9-5-25(2)6-10-27/h3-23,37,48-49,55H,1-2H3
InChIKeyBMDBUAFDYRUIRY-UHFFFAOYSA-N
XLogP9.45
TPSA251.01 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.93
LogP ≤ 59.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one (CID 25082620) is 4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one is Cc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(C(c4cc([N+](=O)[O-])ccc4O)c4c(-c5ccc([N+](=O)[O-])cc5)[nH]n(-c5nc(-c6ccc(C)cc6)cs5)c4=O)c3=O)n2)cc1.
What is the InChIKey of 4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is BMDBUAFDYRUIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N9O9S2/c1-24-3-7-26(8-4-24)34-22-64-44(46-34)50-42(56)38(40(48-50)28-11-15-30(16-12-28)52(58)59)37(33-21-32(54(62)63)19-20-36(33)55)39-41(29-13-17-31(18-14-29)53(60)61)49-51(43(39)57)45-47-35(23-65-45)27-9-5-25(2)6-10-27/h3-23,37,48-49,55H,1-2H3.
What are the key properties of 4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one?
4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 905.93 g/mol, XLogP of 9.45, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-nitrophenyl)-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]methyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 25082620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).