5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid

C13H14N2O4 — CID 97046748

IUPAC5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCOC(OC)c1c(C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-18-13(19-2)11-10(12(16)17)8-14-15(11)9-6-4-3-5-7-9/h3-8,13H,1-2H3,(H,16,17)
InChIKeyLUMFMPVGOXOKJM-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.86
Rot. Bonds5

About 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid

5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 97046748) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID97046748
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
SMILESCOC(OC)c1c(C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-18-13(19-2)11-10(12(16)17)8-14-15(11)9-6-4-3-5-7-9/h3-8,13H,1-2H3,(H,16,17)
InChIKeyLUMFMPVGOXOKJM-UHFFFAOYSA-N
XLogP1.86
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89040751
CID 89040751
5-(1-methoxyethyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 170167757
5-(1-methoxyethyl)-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 169213392
5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 114797921
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361289
1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylic acid
CID 2765904
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 81254450
N,N-diethyl-1-phenyl-5-propan-2-ylpyrazole-4-carboxamide
CID 11403408
1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid
CID 82361350
5-benzamido-1-phenylpyrazole-4-carboxylic acid
CID 16638016
2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid
CID 108804246
methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate
CID 135781475

Frequently Asked Questions

What is the IUPAC name of 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid (CID 97046748) is 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid is COC(OC)c1c(C(=O)O)cnn1-c1ccccc1.
What is the InChIKey of 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is LUMFMPVGOXOKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-13(19-2)11-10(12(16)17)8-14-15(11)9-6-4-3-5-7-9/h3-8,13H,1-2H3,(H,16,17).
What are the key properties of 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid?
5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 97046748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).