[amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid

C21H22N9O6S+ — CID 135402672

IUPAC[amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid
SMILESCc1[nH]n(C(N)=[NH2+])c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccn(-c3ccccc3)c2)cc1.O=[N+]([O-])O
InChIInChI=1S/C21H20N8O3S.HNO3/c1-14-19(20(30)29(26-14)21(22)23)25-24-15-7-9-18(10-8-15)33(31,32)27-16-11-12-28(13-16)17-5-3-2-4-6-17;2-1(3)4/h2-13,26-27H,1H3,(H3,22,23);(H,2,3,4)/p+1/b25-24+;
InChIKeyYJFIDCCJIAPHLM-QREUMGABSA-O
MW528.53 g/mol
LogP1.07
Rot. Bonds6

About [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid

[amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid (PubChem CID 135402672) has the molecular formula C21H22N9O6S+ and a molecular weight of 528.53 g/mol. Its IUPAC name is [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid.

Molecular Properties

Compound Name[amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid
PubChem CID135402672
Molecular FormulaC21H22N9O6S+
Molecular Weight528.53 g/mol
Exact Mass528.14
IUPAC Name[amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid
SMILESCc1[nH]n(C(N)=[NH2+])c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccn(-c3ccccc3)c2)cc1.O=[N+]([O-])O
InChIInChI=1S/C21H20N8O3S.HNO3/c1-14-19(20(30)29(26-14)21(22)23)25-24-15-7-9-18(10-8-15)33(31,32)27-16-11-12-28(13-16)17-5-3-2-4-6-17;2-1(3)4/h2-13,26-27H,1H3,(H3,22,23);(H,2,3,4)/p+1/b25-24+;
InChIKeyYJFIDCCJIAPHLM-QREUMGABSA-O
XLogP1.07
TPSA228.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[[4-(1,2-oxazol-3-ylsulfamoyl)phenyl]diazenyl]-3-oxo-1H-pyrazole-2-carboxamide
CID 135415653
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
5-methyl-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazole-2-carboximidamide
CID 135502097
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 136857488
4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135686847
5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3743456
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 137042855
N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide
CID 135426892
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
4-[[2-[1-(4-chlorophenyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 137117464
4-methyl-N-[4-[[(4R)-5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-yl]diazenyl]phenyl]benzenesulfonamide
CID 136689124

Frequently Asked Questions

What is the IUPAC name of [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid?
The IUPAC name of [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid (CID 135402672) is [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid.
What is the SMILES notation for [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid?
The canonical SMILES for [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid is Cc1[nH]n(C(N)=[NH2+])c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ccn(-c3ccccc3)c2)cc1.O=[N+]([O-])O.
What is the InChIKey of [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid?
The InChIKey is YJFIDCCJIAPHLM-QREUMGABSA-O. The full InChI is InChI=1S/C21H20N8O3S.HNO3/c1-14-19(20(30)29(26-14)21(22)23)25-24-15-7-9-18(10-8-15)33(31,32)27-16-11-12-28(13-16)17-5-3-2-4-6-17;2-1(3)4/h2-13,26-27H,1H3,(H3,22,23);(H,2,3,4)/p+1/b25-24+;.
What are the key properties of [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid?
[amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid has a molecular weight of 528.53 g/mol, XLogP of 1.07, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[5-methyl-3-oxo-4-[[4-[(1-phenylpyrrol-3-yl)sulfamoyl]phenyl]diazenyl]-1H-pyrazol-2-yl]methylidene]azanium;nitric acid is sourced from PubChem (CID 135402672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).