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

C25H29N7O4S — CID 146012004

IUPAC4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)C4CC4)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C25H29N7O4S/c1-30(2)37(35,36)19-7-5-18(6-8-19)28-22-21-20(9-14-27-23(21)33)32(29-22)25(10-13-26)11-15-31(16-12-25)24(34)17-3-4-17/h5-9,14,17,21H,3-4,10-12,15-16H2,1-2H3,(H,28,29)
InChIKeyYLKFFCJPIAXYPN-UHFFFAOYSA-N
MW523.62 g/mol
LogP1.58
Rot. Bonds6

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

4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 146012004) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID146012004
Molecular FormulaC25H29N7O4S
Molecular Weight523.62 g/mol
Exact Mass523.20
IUPAC Name4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C2\NN(C3(CC#N)CCN(C(=O)C4CC4)CC3)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C25H29N7O4S/c1-30(2)37(35,36)19-7-5-18(6-8-19)28-22-21-20(9-14-27-23(21)33)32(29-22)25(10-13-26)11-15-31(16-12-25)24(34)17-3-4-17/h5-9,14,17,21H,3-4,10-12,15-16H2,1-2H3,(H,28,29)
InChIKeyYLKFFCJPIAXYPN-UHFFFAOYSA-N
XLogP1.58
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

US9957264, Example 5-9
CID 146011732
US9957264, Example 5-15
CID 146011738
US9957264, Example 5-16
CID 146011739
US9957264, Example 5-17
CID 146011740
US9957264, Example 5-18
CID 146011741
US9957264, Example 5-295
CID 146011976
US9957264, Example 5-296
CID 146011977
US9957264, Example 9-2
CID 146012000
US9957264, Example 9-7
CID 146012005
US9957264, Example 9-21
CID 146012019
US9957264, Example 11-8
CID 146012037
US9957264, Example 5-7
CID 146011730

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 146012004) is 4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)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-(cyclopropanecarbonyl)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)C4CC4)CC3)C3=CC=NC(=O)C32)cc1.
What is the InChIKey of 4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YLKFFCJPIAXYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c1-30(2)37(35,36)19-7-5-18(6-8-19)28-22-21-20(9-14-27-23(21)33)32(29-22)25(10-13-26)11-15-31(16-12-25)24(34)17-3-4-17/h5-9,14,17,21H,3-4,10-12,15-16H2,1-2H3,(H,28,29).
What are the key properties of 4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 523.62 g/mol, XLogP of 1.58, 6 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-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146012004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).