5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid

C11H16N2O3 — CID 121212806

IUPAC5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]nc(C2CCOCC2)c1C(=O)O
InChIInChI=1S/C11H16N2O3/c1-2-8-9(11(14)15)10(13-12-8)7-3-5-16-6-4-7/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyKPJSEEZESCRINV-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.56
Rot. Bonds3

About 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid

5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 121212806) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID121212806
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]nc(C2CCOCC2)c1C(=O)O
InChIInChI=1S/C11H16N2O3/c1-2-8-9(11(14)15)10(13-12-8)7-3-5-16-6-4-7/h7H,2-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyKPJSEEZESCRINV-UHFFFAOYSA-N
XLogP1.56
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-ethyl-3-(oxan-4-yl)-1H-pyrazol-4-yl]methanol
CID 121212817
4-(chloromethyl)-5-ethyl-3-(oxan-4-yl)-1H-pyrazole
CID 121212828
4-ethyl-5-(morpholin-4-ylmethyl)-1H-pyrazole-3-carboxylic acid
CID 177335577
3-cyclopropyl-5-ethyl-4-methyl-1H-pyrazole
CID 171384521
5-ethyl-4-methyl-N-(oxan-4-yl)-1H-pyrazol-3-amine
CID 115735766
5-hydroxy-4-iodo-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylic acid
CID 66761887
4-ethyl-5-(oxan-4-yl)-1H-pyrazol-3-amine
CID 62906383
6-chloro-2-(oxan-4-yl)quinoline-5-carboxylic acid
CID 118556049
5,6-diethyl-3-(oxan-4-ylsulfanyl)pyridazine-4-carboxylic acid
CID 80518179
4-amino-5-ethyl-N-(oxolan-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 62081121
3-(3-cyclopropyl-5-ethyl-1H-pyrazol-4-yl)propanenitrile
CID 121212864
1-[5-(oxan-4-yl)-1H-pyrazol-4-yl]ethanone
CID 105448069

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid (CID 121212806) is 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid is CCc1[nH]nc(C2CCOCC2)c1C(=O)O.
What is the InChIKey of 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is KPJSEEZESCRINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-2-8-9(11(14)15)10(13-12-8)7-3-5-16-6-4-7/h7H,2-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid?
5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(oxan-4-yl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 121212806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).