3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile

C23H28N6O3S — CID 137169429

About 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile

3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (PubChem CID 137169429) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
• PubChem CID: 137169429
• Molecular Formula: C23H28N6O3S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.19
• IUPAC Name: 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
• SMILES: CC(C)(C)N1Cc2cc(Nc3nn(C(CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(O)O
• InChI: InChI=1S/C23H28N6O3S/c1-23(2,3)28-13-15-12-16(6-7-19(15)33(28,31)32)26-21-20-18(9-11-25-22(20)30)29(27-21)17(8-10-24)14-4-5-14/h6-7,9,11-12,14,17,31-32H,4-5,8,13H2,1-3H3,(H,25,30)(H,26,27)
• InChIKey: NHPIBZTVDLPUNE-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 130.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?

The IUPAC name of 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile (CID 137169429) is 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile.

What is the SMILES notation for 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?

The canonical SMILES for 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile is CC(C)(C)N1Cc2cc(Nc3nn(C(CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S1(O)O.

What is the InChIKey of 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?

The InChIKey is NHPIBZTVDLPUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-23(2,3)28-13-15-12-16(6-7-19(15)33(28,31)32)26-21-20-18(9-11-25-22(20)30)29(27-21)17(8-10-24)14-4-5-14/h6-7,9,11-12,14,17,31-32H,4-5,8,13H2,1-3H3,(H,25,30)(H,26,27).

What are the key properties of 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile?

3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile has a molecular weight of 468.58 g/mol, XLogP of 4.97, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile is sourced from PubChem (CID 137169429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).