2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C22H28N4O3 — CID 119071390

About 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 119071390) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 119071390
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1nccc1C1CCCN(C(=O)CCCN2Cc3ccccc3C2)C1
• InChI: InChI=1S/C22H28N4O3/c27-21(8-4-11-24-13-17-5-1-2-6-18(17)14-24)25-12-3-7-19(15-25)20-9-10-23-26(20)16-22(28)29/h1-2,5-6,9-10,19H,3-4,7-8,11-16H2,(H,28,29)
• InChIKey: NRRMSMUIVSRMCT-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 119071390) is 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1C1CCCN(C(=O)CCCN2Cc3ccccc3C2)C1.

What is the InChIKey of 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

The InChIKey is NRRMSMUIVSRMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-21(8-4-11-24-13-17-5-1-2-6-18(17)14-24)25-12-3-7-19(15-25)20-9-10-23-26(20)16-22(28)29/h1-2,5-6,9-10,19H,3-4,7-8,11-16H2,(H,28,29).

What are the key properties of 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?

2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119071390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).