(3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C20H20N6O3S — CID 136929911

About (3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

(3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 136929911) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 136929911
• Molecular Formula: C20H20N6O3S
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.13
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: CN1Cc2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
• InChI: InChI=1S/C20H20N6O3S/c1-25-11-13-10-14(4-5-17(13)30(25,28)29)23-19-18-16(7-9-22-20(18)27)26(24-19)15(6-8-21)12-2-3-12/h4-5,7,9-10,12,15H,2-3,6,11H2,1H3,(H,22,27)(H,23,24)/t15-/m0/s1
• InChIKey: LQTCQYARGJIPDT-HNNXBMFYSA-N
• XLogP: 2.47
• TPSA: 123.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 136929911) is (3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

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

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is CN1Cc2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(=O)=O.

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

The InChIKey is LQTCQYARGJIPDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-25-11-13-10-14(4-5-17(13)30(25,28)29)23-19-18-16(7-9-22-20(18)27)26(24-19)15(6-8-21)12-2-3-12/h4-5,7,9-10,12,15H,2-3,6,11H2,1H3,(H,22,27)(H,23,24)/t15-/m0/s1.

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

(3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 424.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 136929911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).