3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C21H23N5O4S — CID 137281733

About 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 137281733) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 137281733
• Molecular Formula: C21H23N5O4S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: C[C@H]1[C@H](O)c2cc(Nc3nn(C(CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(O)O
• InChI: InChI=1S/C21H23N5O4S/c1-11-19(27)14-10-13(4-5-17(14)31(11,29)30)24-20-18-16(7-9-23-21(18)28)26(25-20)15(6-8-22)12-2-3-12/h4-5,7,9-12,15,19,27,29-30H,2-3,6H2,1H3,(H,23,28)(H,24,25)/t11-,15?,19-/m0/s1
• InChIKey: MVVRMVHXVIFAGZ-WCFQSHCHSA-N
• XLogP: 3.88
• TPSA: 147.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The IUPAC name of 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137281733) is 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

What is the SMILES notation for 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The canonical SMILES for 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is C[C@H]1[C@H](O)c2cc(Nc3nn(C(CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(O)O.

What is the InChIKey of 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The InChIKey is MVVRMVHXVIFAGZ-WCFQSHCHSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-11-19(27)14-10-13(4-5-17(14)31(11,29)30)24-20-18-16(7-9-23-21(18)28)26(25-20)15(6-8-22)12-2-3-12/h4-5,7,9-12,15,19,27,29-30H,2-3,6H2,1H3,(H,23,28)(H,24,25)/t11-,15?,19-/m0/s1.

What are the key properties of 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 441.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 137281733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).