(3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid

C25H24ClN5O4 — CID 50924124

About (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid

(3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid (PubChem CID 50924124) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid
• PubChem CID: 50924124
• Molecular Formula: C25H24ClN5O4
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.15
• IUPAC Name: (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCN(CC(O)c2ccc(-c3noc(-c4cc(-c5ccc(Cl)cc5)n[nH]4)n3)cc2)C1
• InChI: InChI=1S/C25H24ClN5O4/c26-19-9-7-15(8-10-19)20-12-21(29-28-20)24-27-23(30-35-24)17-5-3-16(4-6-17)22(32)14-31-11-1-2-18(13-31)25(33)34/h3-10,12,18,22,32H,1-2,11,13-14H2,(H,28,29)(H,33,34)/t18-,22?/m0/s1
• InChIKey: IXUPWWKYGWRAAD-HXBUSHRASA-N
• XLogP: 4.28
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid (CID 50924124) is (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(CC(O)c2ccc(-c3noc(-c4cc(-c5ccc(Cl)cc5)n[nH]4)n3)cc2)C1.

What is the InChIKey of (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?

The InChIKey is IXUPWWKYGWRAAD-HXBUSHRASA-N. The full InChI is InChI=1S/C25H24ClN5O4/c26-19-9-7-15(8-10-19)20-12-21(29-28-20)24-27-23(30-35-24)17-5-3-16(4-6-17)22(32)14-31-11-1-2-18(13-31)25(33)34/h3-10,12,18,22,32H,1-2,11,13-14H2,(H,28,29)(H,33,34)/t18-,22?/m0/s1.

What are the key properties of (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?

(3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid has a molecular weight of 493.95 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[4-[5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 50924124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).