3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid

C12H12N2O3 — CID 3159737

IUPAC3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C12H12N2O3/c1-2-17-9-5-3-8(4-6-9)10-7-11(12(15)16)14-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyPCCOHUMOXQWQTE-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.17
Rot. Bonds4

About 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid

3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 3159737) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID3159737
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C12H12N2O3/c1-2-17-9-5-3-8(4-6-9)10-7-11(12(15)16)14-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyPCCOHUMOXQWQTE-UHFFFAOYSA-N
XLogP2.17
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 3159737) is 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid is CCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is PCCOHUMOXQWQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-17-9-5-3-8(4-6-9)10-7-11(12(15)16)14-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 3159737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).