2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

C18H15ClN4O9S2 — CID 135979693

IUPAC2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(/N=N/c2c(C(=O)O)[nH]n(-c3c(C)cc(S(=O)(=O)O)cc3Cl)c2=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H15ClN4O9S2/c1-8-3-4-12(13(5-8)34(30,31)32)20-21-14-15(18(25)26)22-23(17(14)24)16-9(2)6-10(7-11(16)19)33(27,28)29/h3-7,22H,1-2H3,(H,25,26)(H,27,28,29)(H,30,31,32)/b21-20+
InChIKeyIQJHHTXZGFCEKR-QZQOTICOSA-N
MW530.92 g/mol
LogP3.04
Rot. Bonds6

About 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid

2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 135979693) has the molecular formula C18H15ClN4O9S2 and a molecular weight of 530.92 g/mol. Its IUPAC name is 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID135979693
Molecular FormulaC18H15ClN4O9S2
Molecular Weight530.92 g/mol
Exact Mass530.00
IUPAC Name2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(/N=N/c2c(C(=O)O)[nH]n(-c3c(C)cc(S(=O)(=O)O)cc3Cl)c2=O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H15ClN4O9S2/c1-8-3-4-12(13(5-8)34(30,31)32)20-21-14-15(18(25)26)22-23(17(14)24)16-9(2)6-10(7-11(16)19)33(27,28)29/h3-7,22H,1-2H3,(H,25,26)(H,27,28,29)(H,30,31,32)/b21-20+
InChIKeyIQJHHTXZGFCEKR-QZQOTICOSA-N
XLogP3.04
TPSA208.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.92
LogP ≤ 53.04
H-Bond Donors ≤ 54
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-disulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 135979715
2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 135979706
5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135979722
4-[[4-methyl-2-sulfo-5-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 135979714
4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564889
4-chloro-2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-6-sulfobenzoic acid
CID 135783339
4-[(2,5-dichloro-4-sulfophenyl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate;manganese(2+)
CID 170842141
4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136715731
4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136627537
2,5-dichloro-4-[5-methyl-3-oxo-4-[(2-sulfophenyl)diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135823833
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136649113

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid (CID 135979693) is 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is Cc1ccc(/N=N/c2c(C(=O)O)[nH]n(-c3c(C)cc(S(=O)(=O)O)cc3Cl)c2=O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is IQJHHTXZGFCEKR-QZQOTICOSA-N. The full InChI is InChI=1S/C18H15ClN4O9S2/c1-8-3-4-12(13(5-8)34(30,31)32)20-21-14-15(18(25)26)22-23(17(14)24)16-9(2)6-10(7-11(16)19)33(27,28)29/h3-7,22H,1-2H3,(H,25,26)(H,27,28,29)(H,30,31,32)/b21-20+.
What are the key properties of 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 530.92 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methyl-4-sulfophenyl)-4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 135979693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).