3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid

C20H22N6O5S — CID 154549663

IUPAC3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid
SMILESCc1nn(-c2ccccc2)c(N)c1/N=N/C1=CC(C)(S(=O)(=O)O)C=CC(C)([N+](=O)[O-])C=C1
InChIInChI=1S/C20H22N6O5S/c1-14-17(18(21)25(24-14)16-7-5-4-6-8-16)23-22-15-9-10-19(2,26(27)28)11-12-20(3,13-15)32(29,30)31/h4-13H,21H2,1-3H3,(H,29,30,31)/b10-9?,12-11?,15-13?,23-22+
InChIKeyDYOJMHCHPSQTFD-CEOJTXPFSA-N
MW458.50 g/mol
LogP3.54
Rot. Bonds5

About 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid

3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid (PubChem CID 154549663) has the molecular formula C20H22N6O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid.

Molecular Properties

Compound Name3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid
PubChem CID154549663
Molecular FormulaC20H22N6O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Name3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid
SMILESCc1nn(-c2ccccc2)c(N)c1/N=N/C1=CC(C)(S(=O)(=O)O)C=CC(C)([N+](=O)[O-])C=C1
InChIInChI=1S/C20H22N6O5S/c1-14-17(18(21)25(24-14)16-7-5-4-6-8-16)23-22-15-9-10-19(2,26(27)28)11-12-20(3,13-15)32(29,30)31/h4-13H,21H2,1-3H3,(H,29,30,31)/b10-9?,12-11?,15-13?,23-22+
InChIKeyDYOJMHCHPSQTFD-CEOJTXPFSA-N
XLogP3.54
TPSA166.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-2,5-dichlorophenyl]methanesulfonic acid
CID 157273292
2-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 136795257
2-[[5-amino-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
CID 136593881
(3S)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7428045
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
4-amino-3-methyl-1-phenylpyrazole-5-carboxylic acid
CID 82393477
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 7403952
2-[(2-amino-5-sulfonaphthalen-1-yl)diazenyl]-5-nitrophenolate;chromium(3+);2-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]benzoate
CID 170854161
(5-amino-4-methyl-1-phenylpyrazol-3-yl) carbamate
CID 174915893
chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854049
4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 137086530
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid?
The IUPAC name of 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid (CID 154549663) is 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid.
What is the SMILES notation for 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid?
The canonical SMILES for 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid is Cc1nn(-c2ccccc2)c(N)c1/N=N/C1=CC(C)(S(=O)(=O)O)C=CC(C)([N+](=O)[O-])C=C1.
What is the InChIKey of 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid?
The InChIKey is DYOJMHCHPSQTFD-CEOJTXPFSA-N. The full InChI is InChI=1S/C20H22N6O5S/c1-14-17(18(21)25(24-14)16-7-5-4-6-8-16)23-22-15-9-10-19(2,26(27)28)11-12-20(3,13-15)32(29,30)31/h4-13H,21H2,1-3H3,(H,29,30,31)/b10-9?,12-11?,15-13?,23-22+.
What are the key properties of 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid?
3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid has a molecular weight of 458.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)diazenyl]-1,6-dimethyl-6-nitrocycloocta-2,4,7-triene-1-sulfonic acid is sourced from PubChem (CID 154549663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).