4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile

C24H23N5O3 — CID 138473612

About 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile

4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile (PubChem CID 138473612) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile
• PubChem CID: 138473612
• Molecular Formula: C24H23N5O3
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.18
• IUPAC Name: 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C24H23N5O3/c25-14-16-3-5-17(6-4-16)21-13-20(24(30)28-9-1-2-18(26)15-28)27-29(21)19-7-8-22-23(12-19)32-11-10-31-22/h3-8,12-13,18H,1-2,9-11,15,26H2/t18-/m1/s1
• InChIKey: OJYBXXDZHIAHOI-GOSISDBHSA-N
• XLogP: 2.75
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile?

The IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile (CID 138473612) is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile.

What is the SMILES notation for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile?

The canonical SMILES for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile?

The InChIKey is OJYBXXDZHIAHOI-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23N5O3/c25-14-16-3-5-17(6-4-16)21-13-20(24(30)28-9-1-2-18(26)15-28)27-29(21)19-7-8-22-23(12-19)32-11-10-31-22/h3-8,12-13,18H,1-2,9-11,15,26H2/t18-/m1/s1.

What are the key properties of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile?

4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile has a molecular weight of 429.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 138473612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).