2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid

C23H22N8O6S2 — CID 136638534

IUPAC2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCC(C)(C)c1nn(-c2ccccc2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C23H22N8O6S2/c1-23(2,3)20-19(21(25)30(29-20)15-7-5-4-6-8-15)27-28-22-14(12-24)13-26-31(22)17-11-16(38(32,33)34)9-10-18(17)39(35,36)37/h4-11,13H,25H2,1-3H3,(H,32,33,34)(H,35,36,37)/b28-27+
InChIKeyAQEQWVMELVIQCM-BYYHNAKLSA-N
MW570.61 g/mol
LogP3.72
Rot. Bonds6

About 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid

2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid (PubChem CID 136638534) has the molecular formula C23H22N8O6S2 and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid
PubChem CID136638534
Molecular FormulaC23H22N8O6S2
Molecular Weight570.61 g/mol
Exact Mass570.11
IUPAC Name2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCC(C)(C)c1nn(-c2ccccc2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C23H22N8O6S2/c1-23(2,3)20-19(21(25)30(29-20)15-7-5-4-6-8-15)27-28-22-14(12-24)13-26-31(22)17-11-16(38(32,33)34)9-10-18(17)39(35,36)37/h4-11,13H,25H2,1-3H3,(H,32,33,34)(H,35,36,37)/b28-27+
InChIKeyAQEQWVMELVIQCM-BYYHNAKLSA-N
XLogP3.72
TPSA218.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 53.72
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid (CID 136638534) is 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid is CC(C)(C)c1nn(-c2ccccc2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?
The InChIKey is AQEQWVMELVIQCM-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H22N8O6S2/c1-23(2,3)20-19(21(25)30(29-20)15-7-5-4-6-8-15)27-28-22-14(12-24)13-26-31(22)17-11-16(38(32,33)34)9-10-18(17)39(35,36)37/h4-11,13H,25H2,1-3H3,(H,32,33,34)(H,35,36,37)/b28-27+.
What are the key properties of 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?
2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid has a molecular weight of 570.61 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136638534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).