4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid

C13H14N2O3 — CID 171832438

IUPAC4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCCc1cccc(Oc2cnn(C)c2C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-3-9-5-4-6-10(7-9)18-11-8-14-15(2)12(11)13(16)17/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyRYYGGFCZPYOHAD-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.47
Rot. Bonds4

About 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid

4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid (PubChem CID 171832438) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid
PubChem CID171832438
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid
SMILESCCc1cccc(Oc2cnn(C)c2C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-3-9-5-4-6-10(7-9)18-11-8-14-15(2)12(11)13(16)17/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyRYYGGFCZPYOHAD-UHFFFAOYSA-N
XLogP2.47
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-(3-ethylphenoxy)pyridine-2-carboxylic acid
CID 114203037
2-(3-ethylphenoxy)-4-methylbenzoic acid
CID 63513493
3-(3-ethylphenoxy)-2-nitrobenzoic acid
CID 115540994
1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid
CID 117232583
4-(3-ethylphenoxy)pyridine-2-carboxylic acid
CID 43326028
2-(3-ethylphenoxy)benzoyl bromide
CID 139662785
1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216611
2-chloro-6-(3-ethylphenoxy)pyridine-4-carboxylic acid
CID 43166912
1-(3-ethylphenoxy)ethanol
CID 66709778
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
4-(chloromethyl)-3-(3-ethylphenoxy)pyridine
CID 105067622
4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496247

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid (CID 171832438) is 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid is CCc1cccc(Oc2cnn(C)c2C(=O)O)c1.
What is the InChIKey of 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is RYYGGFCZPYOHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-9-5-4-6-10(7-9)18-11-8-14-15(2)12(11)13(16)17/h4-8H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid?
4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 171832438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).