disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid

C14H20N2Na2O7S2 — CID 173452161

IUPACdisodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
SMILESCCC(C)(C)c1cc(=O)n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)[nH]1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C14H18N2O7S2.2Na.2H/c1-4-14(2,3)12-8-13(17)16(15-12)10-7-9(24(18,19)20)5-6-11(10)25(21,22)23;;;;/h5-8,15H,4H2,1-3H3,(H,18,19,20)(H,21,22,23);;;;/q;2*+1;2*-1
InChIKeyDPJCRCITTXQXRH-UHFFFAOYSA-N
MW438.44 g/mol
LogP-4.42
Rot. Bonds5

About disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid

disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid (PubChem CID 173452161) has the molecular formula C14H20N2Na2O7S2 and a molecular weight of 438.44 g/mol. Its IUPAC name is disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Namedisodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
PubChem CID173452161
Molecular FormulaC14H20N2Na2O7S2
Molecular Weight438.44 g/mol
Exact Mass438.05
IUPAC Namedisodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
SMILESCCC(C)(C)c1cc(=O)n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)[nH]1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C14H18N2O7S2.2Na.2H/c1-4-14(2,3)12-8-13(17)16(15-12)10-7-9(24(18,19)20)5-6-11(10)25(21,22)23;;;;/h5-8,15H,4H2,1-3H3,(H,18,19,20)(H,21,22,23);;;;/q;2*+1;2*-1
InChIKeyDPJCRCITTXQXRH-UHFFFAOYSA-N
XLogP-4.42
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 5-4.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid 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 disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid?
The IUPAC name of disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid (CID 173452161) is disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid.
What is the SMILES notation for disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid?
The canonical SMILES for disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid is CCC(C)(C)c1cc(=O)n(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)[nH]1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid?
The InChIKey is DPJCRCITTXQXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7S2.2Na.2H/c1-4-14(2,3)12-8-13(17)16(15-12)10-7-9(24(18,19)20)5-6-11(10)25(21,22)23;;;;/h5-8,15H,4H2,1-3H3,(H,18,19,20)(H,21,22,23);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid?
disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid has a molecular weight of 438.44 g/mol, XLogP of -4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;2-[5-(2-methylbutan-2-yl)-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 173452161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).