2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid

C17H19N3O4 — CID 175559042

IUPAC2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2CC(n3cccn3)CCN2C(=O)O)cc1
InChIInChI=1S/C17H19N3O4/c1-24-16(21)13-5-3-12(4-6-13)15-11-14(20-9-2-8-18-20)7-10-19(15)17(22)23/h2-6,8-9,14-15H,7,10-11H2,1H3,(H,22,23)
InChIKeyATURLFRMLLIORC-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.73
Rot. Bonds3

About 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid

2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid (PubChem CID 175559042) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid
PubChem CID175559042
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(C2CC(n3cccn3)CCN2C(=O)O)cc1
InChIInChI=1S/C17H19N3O4/c1-24-16(21)13-5-3-12(4-6-13)15-11-14(20-9-2-8-18-20)7-10-19(15)17(22)23/h2-6,8-9,14-15H,7,10-11H2,1H3,(H,22,23)
InChIKeyATURLFRMLLIORC-UHFFFAOYSA-N
XLogP2.73
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid?
The IUPAC name of 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid (CID 175559042) is 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid is COC(=O)c1ccc(C2CC(n3cccn3)CCN2C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid?
The InChIKey is ATURLFRMLLIORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-24-16(21)13-5-3-12(4-6-13)15-11-14(20-9-2-8-18-20)7-10-19(15)17(22)23/h2-6,8-9,14-15H,7,10-11H2,1H3,(H,22,23).
What are the key properties of 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid?
2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonylphenyl)-4-pyrazol-1-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 175559042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).