sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate

C6H7N2NaO2 — CID 20576615

IUPACsodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate
SMILESCC1=NN(C)C(=O)/C1=C/[O-].[Na+]
InChIInChI=1S/C6H8N2O2.Na/c1-4-5(3-9)6(10)8(2)7-4;/h3,9H,1-2H3;/q;+1/p-1/b5-3+;
InChIKeyZDDYSGDYPOIWGB-WGCWOXMQSA-M
MW162.12 g/mol
LogP-3.92
Rot. Bonds

About sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate

sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate (PubChem CID 20576615) has the molecular formula C6H7N2NaO2 and a molecular weight of 162.12 g/mol. Its IUPAC name is sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate.

Molecular Properties

Compound Namesodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate
PubChem CID20576615
Molecular FormulaC6H7N2NaO2
Molecular Weight162.12 g/mol
Exact Mass162.04
IUPAC Namesodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate
SMILESCC1=NN(C)C(=O)/C1=C/[O-].[Na+]
InChIInChI=1S/C6H8N2O2.Na/c1-4-5(3-9)6(10)8(2)7-4;/h3,9H,1-2H3;/q;+1/p-1/b5-3+;
InChIKeyZDDYSGDYPOIWGB-WGCWOXMQSA-M
XLogP-3.92
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.12
LogP ≤ 5-3.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-4-methylidenedimethylamino-1h-pyrazol-5-one
CID 129872532
2,5-Dimethyl-4-methylidenepyrazol-3-one
CID 20614787
sodium (Z)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate
CID 59050990
(4E)-4-(methoxymethylidene)-2,5-dimethylpyrazol-3-one
CID 143599604

Frequently Asked Questions

What is the IUPAC name of sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate?
The IUPAC name of sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate (CID 20576615) is sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate.
What is the SMILES notation for sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate?
The canonical SMILES for sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate is CC1=NN(C)C(=O)/C1=C/[O-].[Na+].
What is the InChIKey of sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate?
The InChIKey is ZDDYSGDYPOIWGB-WGCWOXMQSA-M. The full InChI is InChI=1S/C6H8N2O2.Na/c1-4-5(3-9)6(10)8(2)7-4;/h3,9H,1-2H3;/q;+1/p-1/b5-3+;.
What are the key properties of sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate?
sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate has a molecular weight of 162.12 g/mol, XLogP of -3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-(1,3-dimethyl-5-oxopyrazol-4-ylidene)methanolate is sourced from PubChem (CID 20576615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).