4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide

C19H15N7O5S2 — CID 2857687

IUPAC4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide
SMILESCC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H15N7O5S2/c1-11-17(23-22-13-5-7-15(8-6-13)33(20,30)31)18(27)25(24-11)19-21-16(10-32-19)12-3-2-4-14(9-12)26(28)29/h2-10,17H,1H3,(H2,20,30,31)/b23-22+
InChIKeyMWENYTVKNHPHHR-GHVJWSGMSA-N
MW485.51 g/mol
LogP3.24
Rot. Bonds6

About 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide

4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide (PubChem CID 2857687) has the molecular formula C19H15N7O5S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide
PubChem CID2857687
Molecular FormulaC19H15N7O5S2
Molecular Weight485.51 g/mol
Exact Mass485.06
IUPAC Name4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide
SMILESCC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H15N7O5S2/c1-11-17(23-22-13-5-7-15(8-6-13)33(20,30)31)18(27)25(24-11)19-21-16(10-32-19)12-3-2-4-14(9-12)26(28)29/h2-10,17H,1H3,(H2,20,30,31)/b23-22+
InChIKeyMWENYTVKNHPHHR-GHVJWSGMSA-N
XLogP3.24
TPSA173.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119124
4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 2857581
4-[(4-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 3106507
(4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119086
4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 3106412
(4S)-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119105
(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 124544332
(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 9499300
4-[[1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 3101570
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 3106460
5-methyl-4-[(2-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 3666747
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(3-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 2857561

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide?
The IUPAC name of 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide (CID 2857687) is 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide is CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1/N=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide?
The InChIKey is MWENYTVKNHPHHR-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H15N7O5S2/c1-11-17(23-22-13-5-7-15(8-6-13)33(20,30)31)18(27)25(24-11)19-21-16(10-32-19)12-3-2-4-14(9-12)26(28)29/h2-10,17H,1H3,(H2,20,30,31)/b23-22+.
What are the key properties of 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide?
4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide has a molecular weight of 485.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 2857687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).