potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde

C23H23KN4O5 — CID 160556202

IUPACpotassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde
SMILESCO.COC(C(=O)[O-])c1ccc(-n2cccn2)cc1.O=Cc1ccc(-n2cccn2)cc1.[K+]
InChIInChI=1S/C12H12N2O3.C10H8N2O.CH4O.K/c1-17-11(12(15)16)9-3-5-10(6-4-9)14-8-2-7-13-14;13-8-9-2-4-10(5-3-9)12-7-1-6-11-12;1-2;/h2-8,11H,1H3,(H,15,16);1-8H;2H,1H3;/q;;;+1/p-1
InChIKeyUERVVROADMUJNH-UHFFFAOYSA-M
MW474.56 g/mol
LogP-1.39
Rot. Bonds6

About potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde

potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde (PubChem CID 160556202) has the molecular formula C23H23KN4O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde.

Molecular Properties

Compound Namepotassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde
PubChem CID160556202
Molecular FormulaC23H23KN4O5
Molecular Weight474.56 g/mol
Exact Mass474.13
IUPAC Namepotassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde
SMILESCO.COC(C(=O)[O-])c1ccc(-n2cccn2)cc1.O=Cc1ccc(-n2cccn2)cc1.[K+]
InChIInChI=1S/C12H12N2O3.C10H8N2O.CH4O.K/c1-17-11(12(15)16)9-3-5-10(6-4-9)14-8-2-7-13-14;13-8-9-2-4-10(5-3-9)12-7-1-6-11-12;1-2;/h2-8,11H,1H3,(H,15,16);1-8H;2H,1H3;/q;;;+1/p-1
InChIKeyUERVVROADMUJNH-UHFFFAOYSA-M
XLogP-1.39
TPSA122.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate
CID 67388986
4-pyrazol-1-ylbenzoate
CID 5158283
methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171896348
ethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171898140
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71256211
(E)-3-(4-methoxyphenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
CID 24971019
4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid
CID 117365098
1-(4-ethenylphenyl)pyrazole
CID 59449537
4-amino-3-methoxy-N-[1-(4-pyrazol-1-ylphenyl)ethyl]butanamide;hydrochloride
CID 120593675
N,3-dimethyl-2-[(4-pyrazol-1-ylphenyl)methylidene]butan-1-amine
CID 79338967
(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid
CID 15045267
1-[4-(2-nitroethenyl)phenyl]pyrazole
CID 76913032

Frequently Asked Questions

What is the IUPAC name of potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde?
The IUPAC name of potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde (CID 160556202) is potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde.
What is the SMILES notation for potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde?
The canonical SMILES for potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde is CO.COC(C(=O)[O-])c1ccc(-n2cccn2)cc1.O=Cc1ccc(-n2cccn2)cc1.[K+].
What is the InChIKey of potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde?
The InChIKey is UERVVROADMUJNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O3.C10H8N2O.CH4O.K/c1-17-11(12(15)16)9-3-5-10(6-4-9)14-8-2-7-13-14;13-8-9-2-4-10(5-3-9)12-7-1-6-11-12;1-2;/h2-8,11H,1H3,(H,15,16);1-8H;2H,1H3;/q;;;+1/p-1.
What are the key properties of potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde?
potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde has a molecular weight of 474.56 g/mol, XLogP of -1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;methanol;2-methoxy-2-(4-pyrazol-1-ylphenyl)acetate;4-pyrazol-1-ylbenzaldehyde is sourced from PubChem (CID 160556202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).