4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid

C19H21N5O10S3 — CID 11971418

IUPAC4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
SMILES[H]/N=C1\C(/N=N/c2cc(S(=O)(=O)CCOS(=O)(=O)O)ccc2OC)C(C)=NN1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H21N5O10S3/c1-12-18(19(20)24(23-12)13-3-5-14(6-4-13)36(27,28)29)22-21-16-11-15(7-8-17(16)33-2)35(25,26)10-9-34-37(30,31)32/h3-8,11,18,20H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32)/b20-19+,22-21+
InChIKeyDXKQQLDAKDFCDH-DKHHWMATSA-N
MW575.60 g/mol
LogP1.86
Rot. Bonds10

About 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid

4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 11971418) has the molecular formula C19H21N5O10S3 and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
PubChem CID11971418
Molecular FormulaC19H21N5O10S3
Molecular Weight575.60 g/mol
Exact Mass575.05
IUPAC Name4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid
SMILES[H]/N=C1\C(/N=N/c2cc(S(=O)(=O)CCOS(=O)(=O)O)ccc2OC)C(C)=NN1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H21N5O10S3/c1-12-18(19(20)24(23-12)13-3-5-14(6-4-13)36(27,28)29)22-21-16-11-15(7-8-17(16)33-2)35(25,26)10-9-34-37(30,31)32/h3-8,11,18,20H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32)/b20-19+,22-21+
InChIKeyDXKQQLDAKDFCDH-DKHHWMATSA-N
XLogP1.86
TPSA225.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 98048628
potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 121232450
disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 21125262
potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 90476789
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 11970761
2-[4-methoxy-3-[3-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]phenyl]sulfonylethyl acetate
CID 3020960
4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane
CID 158635020
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902
4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135565312
[4-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-2,5-dimethylanilino]methanesulfonic acid
CID 59012394
disodium;3-[5-imino-4-[[4-[4-[[5-imino-3-methyl-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonate
CID 102060513
4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate
CID 136612688

Frequently Asked Questions

What is the IUPAC name of 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid (CID 11971418) is 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid is [H]/N=C1\C(/N=N/c2cc(S(=O)(=O)CCOS(=O)(=O)O)ccc2OC)C(C)=NN1c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is DXKQQLDAKDFCDH-DKHHWMATSA-N. The full InChI is InChI=1S/C19H21N5O10S3/c1-12-18(19(20)24(23-12)13-3-5-14(6-4-13)36(27,28)29)22-21-16-11-15(7-8-17(16)33-2)35(25,26)10-9-34-37(30,31)32/h3-8,11,18,20H,9-10H2,1-2H3,(H,27,28,29)(H,30,31,32)/b20-19+,22-21+.
What are the key properties of 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid?
4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 575.60 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-imino-4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 11971418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).