2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

C24H29N5O4S — CID 137169287

About 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 137169287) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
• PubChem CID: 137169287
• Molecular Formula: C24H29N5O4S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.19
• IUPAC Name: 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
• SMILES: CCC(C)(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C24H29N5O4S/c1-4-23(2,3)34(31,32)18-8-6-17(7-9-18)27-21-20-19(10-14-26-22(20)30)29(28-21)24(12-13-25)11-5-15-33-16-24/h6-10,14H,4-5,11-12,15-16H2,1-3H3,(H,26,30)(H,27,28)
• InChIKey: YXFOOTHDMFAEGX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 129.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

The IUPAC name of 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 137169287) is 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is CCC(C)(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1.

What is the InChIKey of 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

The InChIKey is YXFOOTHDMFAEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-4-23(2,3)34(31,32)18-8-6-17(7-9-18)27-21-20-19(10-14-26-22(20)30)29(28-21)24(12-13-25)11-5-15-33-16-24/h6-10,14H,4-5,11-12,15-16H2,1-3H3,(H,26,30)(H,27,28).

What are the key properties of 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?

2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 483.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 137169287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).