1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid

C20H20FN3O3 — CID 56893124

IUPAC1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(n2ccc(-c3ccco3)n2)CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H20FN3O3/c21-16-5-2-1-4-15(16)14-23-11-8-20(9-12-23,19(25)26)24-10-7-17(22-24)18-6-3-13-27-18/h1-7,10,13H,8-9,11-12,14H2,(H,25,26)
InChIKeyPDXOQEFEYRZNTC-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.36
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid

1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid (PubChem CID 56893124) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
PubChem CID56893124
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(n2ccc(-c3ccco3)n2)CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C20H20FN3O3/c21-16-5-2-1-4-15(16)14-23-11-8-20(9-12-23,19(25)26)24-10-7-17(22-24)18-6-3-13-27-18/h1-7,10,13H,8-9,11-12,14H2,(H,25,26)
InChIKeyPDXOQEFEYRZNTC-UHFFFAOYSA-N
XLogP3.36
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid (CID 56893124) is 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid is O=C(O)C1(n2ccc(-c3ccco3)n2)CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid?
The InChIKey is PDXOQEFEYRZNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-16-5-2-1-4-15(16)14-23-11-8-20(9-12-23,19(25)26)24-10-7-17(22-24)18-6-3-13-27-18/h1-7,10,13H,8-9,11-12,14H2,(H,25,26).
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid?
1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid has a molecular weight of 369.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56893124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).