3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile

C25H27N5O3 — CID 118862798

About 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile

3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile (PubChem CID 118862798) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile
• PubChem CID: 118862798
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile
• SMILES: CN1N=C2CCN(C(=O)[C@H](N)CCOc3cccc(C#N)c3)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C25H27N5O3/c1-29-24(32)25(15-18-6-3-2-4-7-18)17-30(12-10-22(25)28-29)23(31)21(27)11-13-33-20-9-5-8-19(14-20)16-26/h2-9,14,21H,10-13,15,17,27H2,1H3/t21-,25-/m1/s1
• InChIKey: IMQIGTUIUZYFDO-PXDATVDWSA-N
• XLogP: 1.94
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile?

The IUPAC name of 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile (CID 118862798) is 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile.

What is the SMILES notation for 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile?

The canonical SMILES for 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile is CN1N=C2CCN(C(=O)[C@H](N)CCOc3cccc(C#N)c3)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile?

The InChIKey is IMQIGTUIUZYFDO-PXDATVDWSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-29-24(32)25(15-18-6-3-2-4-7-18)17-30(12-10-22(25)28-29)23(31)21(27)11-13-33-20-9-5-8-19(14-20)16-26/h2-9,14,21H,10-13,15,17,27H2,1H3/t21-,25-/m1/s1.

What are the key properties of 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile?

3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile has a molecular weight of 445.52 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-4-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-amino-4-oxobutoxy]benzonitrile is sourced from PubChem (CID 118862798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).