2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate

C13H11N6O3- — CID 7258225

IUPAC2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate
SMILESCOc1cc(/C=C2/C(=O)N(c3nn[nH]n3)N=C2C)ccc1[O-]
InChIInChI=1S/C13H12N6O3/c1-7-9(5-8-3-4-10(20)11(6-8)22-2)12(21)19(16-7)13-14-17-18-15-13/h3-6,20H,1-2H3,(H,14,15,17,18)/p-1/b9-5+
InChIKeyAGHDDYJNUGRNGZ-WEVVVXLNSA-M
MW299.27 g/mol
LogP0.09
Rot. Bonds3

About 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate

2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate (PubChem CID 7258225) has the molecular formula C13H11N6O3- and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate.

Molecular Properties

Compound Name2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate
PubChem CID7258225
Molecular FormulaC13H11N6O3-
Molecular Weight299.27 g/mol
Exact Mass299.09
IUPAC Name2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate
SMILESCOc1cc(/C=C2/C(=O)N(c3nn[nH]n3)N=C2C)ccc1[O-]
InChIInChI=1S/C13H12N6O3/c1-7-9(5-8-3-4-10(20)11(6-8)22-2)12(21)19(16-7)13-14-17-18-15-13/h3-6,20H,1-2H3,(H,14,15,17,18)/p-1/b9-5+
InChIKeyAGHDDYJNUGRNGZ-WEVVVXLNSA-M
XLogP0.09
TPSA119.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 135643159
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 2829385
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174104
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrazol-3-one
CID 7298259
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 3118157
(4Z)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6183110
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
CID 66559752

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate?
The IUPAC name of 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate (CID 7258225) is 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate.
What is the SMILES notation for 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate?
The canonical SMILES for 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate is COc1cc(/C=C2/C(=O)N(c3nn[nH]n3)N=C2C)ccc1[O-].
What is the InChIKey of 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate?
The InChIKey is AGHDDYJNUGRNGZ-WEVVVXLNSA-M. The full InChI is InChI=1S/C13H12N6O3/c1-7-9(5-8-3-4-10(20)11(6-8)22-2)12(21)19(16-7)13-14-17-18-15-13/h3-6,20H,1-2H3,(H,14,15,17,18)/p-1/b9-5+.
What are the key properties of 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate?
2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate has a molecular weight of 299.27 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]phenolate is sourced from PubChem (CID 7258225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).