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

C24H24N8O6S2 — CID 136638537

IUPAC2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)nn(-c3ccccc3)c2N)c1C#N
InChIInChI=1S/C24H24N8O6S2/c1-14-17(13-25)23(32(29-14)18-12-16(39(33,34)35)10-11-19(18)40(36,37)38)28-27-20-21(24(2,3)4)30-31(22(20)26)15-8-6-5-7-9-15/h5-12H,26H2,1-4H3,(H,33,34,35)(H,36,37,38)/b28-27+
InChIKeyBXOMABSNEWWYQZ-BYYHNAKLSA-N
MW584.64 g/mol
LogP4.03
Rot. Bonds6

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

2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid (PubChem CID 136638537) has the molecular formula C24H24N8O6S2 and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
PubChem CID136638537
Molecular FormulaC24H24N8O6S2
Molecular Weight584.64 g/mol
Exact Mass584.13
IUPAC Name2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)nn(-c3ccccc3)c2N)c1C#N
InChIInChI=1S/C24H24N8O6S2/c1-14-17(13-25)23(32(29-14)18-12-16(39(33,34)35)10-11-19(18)40(36,37)38)28-27-20-21(24(2,3)4)30-31(22(20)26)15-8-6-5-7-9-15/h5-12H,26H2,1-4H3,(H,33,34,35)(H,36,37,38)/b28-27+
InChIKeyBXOMABSNEWWYQZ-BYYHNAKLSA-N
XLogP4.03
TPSA218.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 54.03
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-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid (CID 136638537) is 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-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-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid is Cc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)nn(-c3ccccc3)c2N)c1C#N.
What is the InChIKey of 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The InChIKey is BXOMABSNEWWYQZ-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H24N8O6S2/c1-14-17(13-25)23(32(29-14)18-12-16(39(33,34)35)10-11-19(18)40(36,37)38)28-27-20-21(24(2,3)4)30-31(22(20)26)15-8-6-5-7-9-15/h5-12H,26H2,1-4H3,(H,33,34,35)(H,36,37,38)/b28-27+.
What are the key properties of 2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
2-[5-[(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl)diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid has a molecular weight of 584.64 g/mol, XLogP of 4.03, 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-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136638537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).