4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide

C17H14N6O4S — CID 136592145

IUPAC4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
SMILES[C-]#[N+]c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1/N=N/c1ccc(OC)cc1
InChIInChI=1S/C17H14N6O4S/c1-19-16-15(21-20-11-3-7-13(27-2)8-4-11)17(24)23(22-16)12-5-9-14(10-6-12)28(18,25)26/h3-10,22H,2H3,(H2,18,25,26)/b21-20+
InChIKeyKCXZEKDHABVDNW-QZQOTICOSA-N
MW398.40 g/mol
LogP2.79
Rot. Bonds5

About 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide

4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide (PubChem CID 136592145) has the molecular formula C17H14N6O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
PubChem CID136592145
Molecular FormulaC17H14N6O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC Name4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
SMILES[C-]#[N+]c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1/N=N/c1ccc(OC)cc1
InChIInChI=1S/C17H14N6O4S/c1-19-16-15(21-20-11-3-7-13(27-2)8-4-11)17(24)23(22-16)12-5-9-14(10-6-12)28(18,25)26/h3-10,22H,2H3,(H2,18,25,26)/b21-20+
InChIKeyKCXZEKDHABVDNW-QZQOTICOSA-N
XLogP2.79
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
CID 135414861
4-[[3,5-diamino-1-(4-sulfamoylphenyl)pyrazol-4-yl]diazenyl]benzenesulfonamide
CID 171344571
sodium 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 135564885
potassium;hydride;4-methoxybenzenesulfonamide
CID 173359933
methyl 2-[2-(4-methoxyphenyl)-4-[C-methyl-N-[(4-sulfamoylphenyl)methyl]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687829
tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
CID 161491442
trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
CID 159435523
4-[5-methyl-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]benzenesulfonamide
CID 135883470
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
4-methoxy-N-[(3-oxo-2-phenyl-4-phenyldiazenyl-1H-pyrazol-5-yl)methylideneamino]benzamide
CID 3807082
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide
CID 71761640

Frequently Asked Questions

What is the IUPAC name of 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide (CID 136592145) is 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide is [C-]#[N+]c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1/N=N/c1ccc(OC)cc1.
What is the InChIKey of 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The InChIKey is KCXZEKDHABVDNW-QZQOTICOSA-N. The full InChI is InChI=1S/C17H14N6O4S/c1-19-16-15(21-20-11-3-7-13(27-2)8-4-11)17(24)23(22-16)12-5-9-14(10-6-12)28(18,25)26/h3-10,22H,2H3,(H2,18,25,26)/b21-20+.
What are the key properties of 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide has a molecular weight of 398.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 136592145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).