sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate

C12H9N2NaO4 — CID 59051004

IUPACsodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\[O-].[Na+]
InChIInChI=1S/C12H10N2O4.Na/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(3-5-9)12(17)18;/h2-6,15H,1H3,(H,17,18);/q;+1/p-1/b10-6-;
InChIKeyDBDLELQLYNRTTD-OTUCAILMSA-M
MW268.20 g/mol
LogP-2.64
Rot. Bonds2

About sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate

sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate (PubChem CID 59051004) has the molecular formula C12H9N2NaO4 and a molecular weight of 268.20 g/mol. Its IUPAC name is sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate.

Molecular Properties

Compound Namesodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
PubChem CID59051004
Molecular FormulaC12H9N2NaO4
Molecular Weight268.20 g/mol
Exact Mass268.05
IUPAC Namesodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\[O-].[Na+]
InChIInChI=1S/C12H10N2O4.Na/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(3-5-9)12(17)18;/h2-6,15H,1H3,(H,17,18);/q;+1/p-1/b10-6-;
InChIKeyDBDLELQLYNRTTD-OTUCAILMSA-M
XLogP-2.64
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 5-2.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 143349105
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71063455
4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489128
4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
4-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1371947
4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489123
4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1023058
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 1304739

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate?
The IUPAC name of sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate (CID 59051004) is sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate.
What is the SMILES notation for sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate?
The canonical SMILES for sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\[O-].[Na+].
What is the InChIKey of sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate?
The InChIKey is DBDLELQLYNRTTD-OTUCAILMSA-M. The full InChI is InChI=1S/C12H10N2O4.Na/c1-7-10(6-15)11(16)14(13-7)9-4-2-8(3-5-9)12(17)18;/h2-6,15H,1H3,(H,17,18);/q;+1/p-1/b10-6-;.
What are the key properties of sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate?
sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate has a molecular weight of 268.20 g/mol, XLogP of -2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate is sourced from PubChem (CID 59051004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).