1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid

C13H14N2O4 — CID 117217970

IUPAC1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1COc1cccc(O)c1
InChIInChI=1S/C13H14N2O4/c1-2-15-12(11(7-14-15)13(17)18)8-19-10-5-3-4-9(16)6-10/h3-7,16H,2,8H2,1H3,(H,17,18)
InChIKeyTZUUPVBBFKZMKU-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.89
Rot. Bonds5

About 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid

1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid (PubChem CID 117217970) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
PubChem CID117217970
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
SMILESCCn1ncc(C(=O)O)c1COc1cccc(O)c1
InChIInChI=1S/C13H14N2O4/c1-2-15-12(11(7-14-15)13(17)18)8-19-10-5-3-4-9(16)6-10/h3-7,16H,2,8H2,1H3,(H,17,18)
InChIKeyTZUUPVBBFKZMKU-UHFFFAOYSA-N
XLogP1.89
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217942
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629524
1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
CID 117217936
1-ethyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216813
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
4-[(3-hydroxyphenoxy)methyl]-1-methylimidazole-2-carboxylic acid
CID 117191697
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575
3-[(3-hydroxyphenoxy)methyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 117256906
1-ethyl-5-[(3-methoxyphenoxy)methyl]pyrazol-4-amine
CID 117217960
5-[(3-hydroxyphenoxy)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193242

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid (CID 117217970) is 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid is CCn1ncc(C(=O)O)c1COc1cccc(O)c1.
What is the InChIKey of 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid?
The InChIKey is TZUUPVBBFKZMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-15-12(11(7-14-15)13(17)18)8-19-10-5-3-4-9(16)6-10/h3-7,16H,2,8H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid?
1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 117217970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).