sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate

C10H9N4NaO5S — CID 23673977

IUPACsodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate
SMILESCc1cc(C(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)n[nH]1.[Na+]
InChIInChI=1S/C10H10N4O5S.Na/c1-6-4-8(13-12-6)10(15)14-11-5-7-2-3-9(19-7)20(16,17)18;/h2-5H,1H3,(H,12,13)(H,14,15)(H,16,17,18);/q;+1/p-1/b11-5+;
InChIKeyYSWDXMUARLEKKS-HMXKFKBXSA-M
MW320.26 g/mol
LogP-3.02
Rot. Bonds4

About sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate

sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate (PubChem CID 23673977) has the molecular formula C10H9N4NaO5S and a molecular weight of 320.26 g/mol. Its IUPAC name is sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate
PubChem CID23673977
Molecular FormulaC10H9N4NaO5S
Molecular Weight320.26 g/mol
Exact Mass320.02
IUPAC Namesodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate
SMILESCc1cc(C(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)n[nH]1.[Na+]
InChIInChI=1S/C10H10N4O5S.Na/c1-6-4-8(13-12-6)10(15)14-11-5-7-2-3-9(19-7)20(16,17)18;/h2-5H,1H3,(H,12,13)(H,14,15)(H,16,17,18);/q;+1/p-1/b11-5+;
InChIKeyYSWDXMUARLEKKS-HMXKFKBXSA-M
XLogP-3.02
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 5-3.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate?
The IUPAC name of sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate (CID 23673977) is sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate.
What is the SMILES notation for sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate?
The canonical SMILES for sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate is Cc1cc(C(=O)N/N=C/c2ccc(S(=O)(=O)[O-])o2)n[nH]1.[Na+].
What is the InChIKey of sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate?
The InChIKey is YSWDXMUARLEKKS-HMXKFKBXSA-M. The full InChI is InChI=1S/C10H10N4O5S.Na/c1-6-4-8(13-12-6)10(15)14-11-5-7-2-3-9(19-7)20(16,17)18;/h2-5H,1H3,(H,12,13)(H,14,15)(H,16,17,18);/q;+1/p-1/b11-5+;.
What are the key properties of sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate?
sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate has a molecular weight of 320.26 g/mol, XLogP of -3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-sulfonate is sourced from PubChem (CID 23673977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).