(1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate

C13H16N2O2 — CID 135083860

IUPAC(1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCOc1cccc(/C=[N+]2\N=C([O-])CC2(C)C)c1
InChIInChI=1S/C13H16N2O2/c1-13(2)8-12(16)14-15(13)9-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3/b15-9-
InChIKeyUGZRQQZAAMCWQF-DHDCSXOGSA-N
MW232.28 g/mol
LogP0.98
Rot. Bonds2

About (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate

(1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (PubChem CID 135083860) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
PubChem CID135083860
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
SMILESCOc1cccc(/C=[N+]2\N=C([O-])CC2(C)C)c1
InChIInChI=1S/C13H16N2O2/c1-13(2)8-12(16)14-15(13)9-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3/b15-9-
InChIKeyUGZRQQZAAMCWQF-DHDCSXOGSA-N
XLogP0.98
TPSA47.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-benzaldehyde oxime
CID 9601243
3-Methoxybenzaldehyde 2-((3-methoxyphenyl)methylene)hydrazone
CID 6891506
Benzaldehyde, 4-methoxy-, dimethylhydrazone
CID 9576159
(z)-N-(t-butyl)-1-(4-methoxyphenyl)methanimine oxide
CID 10176645
Oxazole, 4,5-dihydro-4,4-dimethyl-2-(2-(3-methoxyphenyl)-1-methylethenyl)-
CID 6445994
3-Methoxybenzaldehyde [(3-methoxyphenyl)methylene]hydrazone
CID 2061047
(NE)-N-[[2-[(E)-2-(3-methoxyphenyl)ethenyl]cyclopenten-1-yl]methylidene]hydroxylamine
CID 142575063
6-[(E)-2-(3-methoxyphenyl)ethenyl]-2,3,4,5-tetrahydropyridine
CID 25242868
Methanamine, N-[(3-methoxyphenyl)methylene]-
CID 4184059
2-(3-Methoxybenzylidene)hydrazinecarboximidamide
CID 9563628
N'-(3-Methoxybenzylidene)acetohydrazide
CID 9647417
N-[(E)-[3-(difluoromethoxy)phenyl]methylideneamino]-2-methylpropan-2-amine
CID 6899158

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate (CID 135083860) is (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is COc1cccc(/C=[N+]2\N=C([O-])CC2(C)C)c1.
What is the InChIKey of (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
The InChIKey is UGZRQQZAAMCWQF-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2)8-12(16)14-15(13)9-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3/b15-9-.
What are the key properties of (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate?
(1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate has a molecular weight of 232.28 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(3-methoxyphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 135083860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).