1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid

C13H14N2O4 — CID 82133213

IUPAC1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-n2cc(CO)c(C(=O)O)n2)cc1
InChIInChI=1S/C13H14N2O4/c1-2-19-11-5-3-10(4-6-11)15-7-9(8-16)12(14-15)13(17)18/h3-7,16H,2,8H2,1H3,(H,17,18)
InChIKeyRJXQYCUJAFTYLH-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.46
Rot. Bonds5

About 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid

1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid (PubChem CID 82133213) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
PubChem CID82133213
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
SMILESCCOc1ccc(-n2cc(CO)c(C(=O)O)n2)cc1
InChIInChI=1S/C13H14N2O4/c1-2-19-11-5-3-10(4-6-11)15-7-9(8-16)12(14-15)13(17)18/h3-7,16H,2,8H2,1H3,(H,17,18)
InChIKeyRJXQYCUJAFTYLH-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxyphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82301662
2,2,2-trifluoro-1-[4-(hydroxymethyl)-1-(4-methoxyphenyl)pyrazol-3-yl]ethanone
CID 150278634
ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate
CID 28811414
4-chloro-1-[(4-ethoxyphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618755
3-(4-ethoxyphenyl)pyridine-2-carboxylic acid
CID 82085089
1-(4-chlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxamide
CID 141268275
1-(5-chloro-2-pyridinyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 58386073
4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 107958266
2-(4-ethoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 26078765
[3-bromo-1-(4-methoxyphenyl)pyrazol-4-yl]methanol
CID 138506131
1-(4-ethoxyphenyl)-2-oxopyridine-3-carboxylic acid
CID 82121141
1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652311

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid (CID 82133213) is 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid is CCOc1ccc(-n2cc(CO)c(C(=O)O)n2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid?
The InChIKey is RJXQYCUJAFTYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-19-11-5-3-10(4-6-11)15-7-9(8-16)12(14-15)13(17)18/h3-7,16H,2,8H2,1H3,(H,17,18).
What are the key properties of 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid?
1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82133213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).