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

C24H24N8O6S2 — CID 136638538

IUPAC2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCNc1c(/N=N/c2c(C#N)cnn2-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C24H24N8O6S2/c1-24(2,3)21-20(23(26-4)31(30-21)16-8-6-5-7-9-16)28-29-22-15(13-25)14-27-32(22)18-12-17(39(33,34)35)10-11-19(18)40(36,37)38/h5-12,14,26H,1-4H3,(H,33,34,35)(H,36,37,38)/b29-28+
InChIKeyLXDCTEJXBFOVOQ-ZQHSETAFSA-N
MW584.64 g/mol
LogP4.18
Rot. Bonds7

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

2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid (PubChem CID 136638538) has the molecular formula C24H24N8O6S2 and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid
PubChem CID136638538
Molecular FormulaC24H24N8O6S2
Molecular Weight584.64 g/mol
Exact Mass584.13
IUPAC Name2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCNc1c(/N=N/c2c(C#N)cnn2-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(C(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C24H24N8O6S2/c1-24(2,3)21-20(23(26-4)31(30-21)16-8-6-5-7-9-16)28-29-22-15(13-25)14-27-32(22)18-12-17(39(33,34)35)10-11-19(18)40(36,37)38/h5-12,14,26H,1-4H3,(H,33,34,35)(H,36,37,38)/b29-28+
InChIKeyLXDCTEJXBFOVOQ-ZQHSETAFSA-N
XLogP4.18
TPSA204.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 54.18
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-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid (CID 136638538) is 2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid is CNc1c(/N=N/c2c(C#N)cnn2-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(C(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of 2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?
The InChIKey is LXDCTEJXBFOVOQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C24H24N8O6S2/c1-24(2,3)21-20(23(26-4)31(30-21)16-8-6-5-7-9-16)28-29-22-15(13-25)14-27-32(22)18-12-17(39(33,34)35)10-11-19(18)40(36,37)38/h5-12,14,26H,1-4H3,(H,33,34,35)(H,36,37,38)/b29-28+.
What are the key properties of 2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid?
2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid has a molecular weight of 584.64 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-tert-butyl-5-(methylamino)-1-phenylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136638538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).