3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid

C14H16N2O4 — CID 155552909

IUPAC3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid
SMILESCCOc1nn(C)c(COc2ccccc2)c1C(=O)O
InChIInChI=1S/C14H16N2O4/c1-3-19-13-12(14(17)18)11(16(2)15-13)9-20-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyFTKLMHXRXQTCDL-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.10
Rot. Bonds6

About 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid

3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 155552909) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid
PubChem CID155552909
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid
SMILESCCOc1nn(C)c(COc2ccccc2)c1C(=O)O
InChIInChI=1S/C14H16N2O4/c1-3-19-13-12(14(17)18)11(16(2)15-13)9-20-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyFTKLMHXRXQTCDL-UHFFFAOYSA-N
XLogP2.10
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Dimethyl-5-phenoxy-1H-pyrazole-4-carbaldehyde
CID 7062179
Fenpyroximate M-8
CID 10876220
5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2766855
5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2768675
1,3-Dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid
CID 2774290
Ammonium, (2-((1-benzyl-4-carboxy-3-methylpyrazol-5-yl)oxy)ethyl)trimethyl-, iodide, ethyl ester
CID 29630
1-Methyl-5-(phenoxymethyl)-3-phenylmethoxypyrazole-4-carboxylic acid
CID 155550265
3-(Cyclopropylmethoxy)-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid
CID 155550546
1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 2775493
5-(4-fluorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 20035447
Methyl 1-acetyl-3-methyl-5-(phenoxymethyl)pyrazole-4-carboxylate
CID 2746225
5-(3-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 2773825

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid (CID 155552909) is 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid is CCOc1nn(C)c(COc2ccccc2)c1C(=O)O.
What is the InChIKey of 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is FTKLMHXRXQTCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-19-13-12(14(17)18)11(16(2)15-13)9-20-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid?
3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-methyl-5-(phenoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 155552909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).