2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C19H21N3O5 — CID 126443813

About 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126443813) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 126443813
• Molecular Formula: C19H21N3O5
• Molecular Weight: 371.39 g/mol
• Exact Mass: 371.15
• IUPAC Name: 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1ccc([C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1
• InChI: InChI=1S/C19H21N3O5/c23-18(9-13-3-4-16-17(8-13)27-12-26-16)21-6-1-2-14(10-21)15-5-7-22(20-15)11-19(24)25/h3-5,7-8,14H,1-2,6,9-12H2,(H,24,25)/t14-/m0/s1
• InChIKey: GZHLFXIHJDSBEJ-AWEZNQCLSA-N
• XLogP: 1.65
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.39
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126443813) is 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@H]2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)n1.

What is the InChIKey of 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

The InChIKey is GZHLFXIHJDSBEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-18(9-13-3-4-16-17(8-13)27-12-26-16)21-6-1-2-14(10-21)15-5-7-22(20-15)11-19(24)25/h3-5,7-8,14H,1-2,6,9-12H2,(H,24,25)/t14-/m0/s1.

What are the key properties of 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 371.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126443813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).