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

C11H8N4O6S2-2 — CID 21032583

IUPAC2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate
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)/p-2
InChIKeyCUHZVLSHSBFWKX-UHFFFAOYSA-L
MW356.34 g/mol
LogP0.12
Rot. Bonds3

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

2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate (PubChem CID 21032583) has the molecular formula C11H8N4O6S2-2 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate.

Molecular Properties

Compound Name2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate
PubChem CID21032583
Molecular FormulaC11H8N4O6S2-2
Molecular Weight356.34 g/mol
Exact Mass355.99
IUPAC Name2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate
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)/p-2
InChIKeyCUHZVLSHSBFWKX-UHFFFAOYSA-L
XLogP0.12
TPSA162.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-disulfonate?
The IUPAC name of 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate (CID 21032583) is 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate.
What is the SMILES notation for 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate?
The canonical SMILES for 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate 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-disulfonate?
The InChIKey is CUHZVLSHSBFWKX-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate?
2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate has a molecular weight of 356.34 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-isocyano-3-methylpyrazol-1-yl)benzene-1,4-disulfonate is sourced from PubChem (CID 21032583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).