4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide

C27H33N7O4S — CID 146012009

About 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 146012009) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 146012009
• Molecular Formula: C27H33N7O4S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.23
• IUPAC Name: 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)CCC4CC4)CC3)C3=CC=NC(=O)C32)cc1
• InChI: InChI=1S/C27H33N7O4S/c1-32(2)39(37,38)21-8-6-20(7-9-21)30-25-24-22(11-16-29-26(24)36)34(31-25)27(12-15-28)13-17-33(18-14-27)23(35)10-5-19-3-4-19/h6-9,11,16,19,24H,3-5,10,12-14,17-18H2,1-2H3,(H,30,31)
• InChIKey: ZWKPOEMVNRFKGX-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 138.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 146012009) is 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)CCC4CC4)CC3)C3=CC=NC(=O)C32)cc1.

What is the InChIKey of 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is ZWKPOEMVNRFKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-32(2)39(37,38)21-8-6-20(7-9-21)30-25-24-22(11-16-29-26(24)36)34(31-25)27(12-15-28)13-17-33(18-14-27)23(35)10-5-19-3-4-19/h6-9,11,16,19,24H,3-5,10,12-14,17-18H2,1-2H3,(H,30,31).

What are the key properties of 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?

4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 551.67 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-(cyanomethyl)-1-(3-cyclopropylpropanoyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146012009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).