1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid

C18H23N3O4 — CID 138038114

IUPAC1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCCc1ccc(C2CC(C)CCN2C(=O)Cn2cc(C(=O)O)cn2)o1
InChIInChI=1S/C18H23N3O4/c1-3-14-4-5-16(25-14)15-8-12(2)6-7-21(15)17(22)11-20-10-13(9-19-20)18(23)24/h4-5,9-10,12,15H,3,6-8,11H2,1-2H3,(H,23,24)
InChIKeyCTXWSTCCRQBDFE-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.74
Rot. Bonds5

About 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 138038114) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID138038114
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCCc1ccc(C2CC(C)CCN2C(=O)Cn2cc(C(=O)O)cn2)o1
InChIInChI=1S/C18H23N3O4/c1-3-14-4-5-16(25-14)15-8-12(2)6-7-21(15)17(22)11-20-10-13(9-19-20)18(23)24/h4-5,9-10,12,15H,3,6-8,11H2,1-2H3,(H,23,24)
InChIKeyCTXWSTCCRQBDFE-UHFFFAOYSA-N
XLogP2.74
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 138038114) is 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid is CCc1ccc(C2CC(C)CCN2C(=O)Cn2cc(C(=O)O)cn2)o1.
What is the InChIKey of 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is CTXWSTCCRQBDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-14-4-5-16(25-14)15-8-12(2)6-7-21(15)17(22)11-20-10-13(9-19-20)18(23)24/h4-5,9-10,12,15H,3,6-8,11H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 138038114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).