sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate

C10H10N3NaO3S — CID 23663457

IUPACsodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate
SMILESO=S(=O)([O-])CNc1cnn(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C10H11N3O3S.Na/c14-17(15,16)8-11-9-6-12-13(7-9)10-4-2-1-3-5-10;/h1-7,11H,8H2,(H,14,15,16);/q;+1/p-1
InChIKeyVSBAXWYNIBTYDN-UHFFFAOYSA-M
MW275.26 g/mol
LogP-2.21
Rot. Bonds4

About sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate

sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate (PubChem CID 23663457) has the molecular formula C10H10N3NaO3S and a molecular weight of 275.26 g/mol. Its IUPAC name is sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate.

Molecular Properties

Compound Namesodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate
PubChem CID23663457
Molecular FormulaC10H10N3NaO3S
Molecular Weight275.26 g/mol
Exact Mass275.03
IUPAC Namesodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate
SMILESO=S(=O)([O-])CNc1cnn(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C10H11N3O3S.Na/c14-17(15,16)8-11-9-6-12-13(7-9)10-4-2-1-3-5-10;/h1-7,11H,8H2,(H,14,15,16);/q;+1/p-1
InChIKeyVSBAXWYNIBTYDN-UHFFFAOYSA-M
XLogP-2.21
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate?
The IUPAC name of sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate (CID 23663457) is sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate.
What is the SMILES notation for sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate?
The canonical SMILES for sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate is O=S(=O)([O-])CNc1cnn(-c2ccccc2)c1.[Na+].
What is the InChIKey of sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate?
The InChIKey is VSBAXWYNIBTYDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N3O3S.Na/c14-17(15,16)8-11-9-6-12-13(7-9)10-4-2-1-3-5-10;/h1-7,11H,8H2,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate?
sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate has a molecular weight of 275.26 g/mol, XLogP of -2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1-phenylpyrazol-4-yl)amino]methanesulfonate is sourced from PubChem (CID 23663457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).