[4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid

C17H15Cl2N5O3S — CID 157273292

IUPAC[4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid
SMILESCc1nn(-c2ccccc2)c(N)c1/N=N/c1cc(Cl)c(CS(=O)(=O)O)cc1Cl
InChIInChI=1S/C17H15Cl2N5O3S/c1-10-16(17(20)24(23-10)12-5-3-2-4-6-12)22-21-15-8-13(18)11(7-14(15)19)9-28(25,26)27/h2-8H,9,20H2,1H3,(H,25,26,27)/b22-21+
InChIKeyVAQSYWYKLKXXIC-QURGRASLSA-N
MW440.31 g/mol
LogP4.87
Rot. Bonds5

About [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid

[4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid (PubChem CID 157273292) has the molecular formula C17H15Cl2N5O3S and a molecular weight of 440.31 g/mol. Its IUPAC name is [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid
PubChem CID157273292
Molecular FormulaC17H15Cl2N5O3S
Molecular Weight440.31 g/mol
Exact Mass439.03
IUPAC Name[4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid
SMILESCc1nn(-c2ccccc2)c(N)c1/N=N/c1cc(Cl)c(CS(=O)(=O)O)cc1Cl
InChIInChI=1S/C17H15Cl2N5O3S/c1-10-16(17(20)24(23-10)12-5-3-2-4-6-12)22-21-15-8-13(18)11(7-14(15)19)9-28(25,26)27/h2-8H,9,20H2,1H3,(H,25,26,27)/b22-21+
InChIKeyVAQSYWYKLKXXIC-QURGRASLSA-N
XLogP4.87
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 136795257
3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid
CID 154549663
2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
CID 136593881
4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 137086530
azanium;bis(1-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-3-methylpyrazol-5-ol);chromium
CID 137314742
1-(3-chlorophenyl)-3-methylpyrazole-4,5-diamine
CID 10513268
sodium;bis(3-[[1-(3-chlorophenyl)-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-4-hydroxy-N-methylbenzenesulfonamide);cobalt(3+)
CID 156599318
chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854049
5-chloro-3-methyl-N-[3-(methylsulfonylmethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 60605483
4-amino-3-methyl-1-phenylpyrazole-5-carboxylic acid
CID 82393477
5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole
CID 52635080
2-[[5-amino-3-methyl-1-(3-methyl-4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-6-sulfonic acid
CID 136502805

Frequently Asked Questions

What is the IUPAC name of [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid?
The IUPAC name of [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid (CID 157273292) is [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid.
What is the SMILES notation for [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid?
The canonical SMILES for [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid is Cc1nn(-c2ccccc2)c(N)c1/N=N/c1cc(Cl)c(CS(=O)(=O)O)cc1Cl.
What is the InChIKey of [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid?
The InChIKey is VAQSYWYKLKXXIC-QURGRASLSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3S/c1-10-16(17(20)24(23-10)12-5-3-2-4-6-12)22-21-15-8-13(18)11(7-14(15)19)9-28(25,26)27/h2-8H,9,20H2,1H3,(H,25,26,27)/b22-21+.
What are the key properties of [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid?
[4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid has a molecular weight of 440.31 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid is sourced from PubChem (CID 157273292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).