2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid

C11H10N4O6S2 — CID 21032584

IUPAC2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid
SMILES[C-]#[N+]c1c(C)nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c1N
InChIInChI=1S/C11H10N4O6S2/c1-6-10(13-2)11(12)15(14-6)8-5-7(22(16,17)18)3-4-9(8)23(19,20)21/h3-5H,12H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyCUHZVLSHSBFWKX-UHFFFAOYSA-N
MW358.36 g/mol
LogP0.81
Rot. Bonds3

About 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid

2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid (PubChem CID 21032584) has the molecular formula C11H10N4O6S2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid
PubChem CID21032584
Molecular FormulaC11H10N4O6S2
Molecular Weight358.36 g/mol
Exact Mass358.00
IUPAC Name2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid
SMILES[C-]#[N+]c1c(C)nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c1N
InChIInChI=1S/C11H10N4O6S2/c1-6-10(13-2)11(12)15(14-6)8-5-7(22(16,17)18)3-4-9(8)23(19,20)21/h3-5H,12H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyCUHZVLSHSBFWKX-UHFFFAOYSA-N
XLogP0.81
TPSA156.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid?
The IUPAC name of 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid (CID 21032584) is 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid?
The canonical SMILES for 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid is [C-]#[N+]c1c(C)nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c1N.
What is the InChIKey of 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid?
The InChIKey is CUHZVLSHSBFWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O6S2/c1-6-10(13-2)11(12)15(14-6)8-5-7(22(16,17)18)3-4-9(8)23(19,20)21/h3-5H,12H2,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid?
2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid has a molecular weight of 358.36 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonic acid is sourced from PubChem (CID 21032584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).