2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile

C22H24ClN5O3 — CID 136950660

About 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile

2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile (PubChem CID 136950660) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile
• PubChem CID: 136950660
• Molecular Formula: C22H24ClN5O3
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.16
• IUPAC Name: 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile
• SMILES: CC(C)(O)[C@@H]1CC[C@@](CC#N)(n2nc(Nc3ccc(Cl)cc3)c3c(=O)[nH]ccc32)CO1
• InChI: InChI=1S/C22H24ClN5O3/c1-21(2,30)17-7-9-22(10-11-24,13-31-17)28-16-8-12-25-20(29)18(16)19(27-28)26-15-5-3-14(23)4-6-15/h3-6,8,12,17,30H,7,9-10,13H2,1-2H3,(H,25,29)(H,26,27)/t17-,22-/m0/s1
• InChIKey: RAXGUJGFOLRLER-JTSKRJEESA-N
• XLogP: 3.68
• TPSA: 115.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile?

The IUPAC name of 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile (CID 136950660) is 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile?

The canonical SMILES for 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile is CC(C)(O)[C@@H]1CC[C@@](CC#N)(n2nc(Nc3ccc(Cl)cc3)c3c(=O)[nH]ccc32)CO1.

What is the InChIKey of 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile?

The InChIKey is RAXGUJGFOLRLER-JTSKRJEESA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-21(2,30)17-7-9-22(10-11-24,13-31-17)28-16-8-12-25-20(29)18(16)19(27-28)26-15-5-3-14(23)4-6-15/h3-6,8,12,17,30H,7,9-10,13H2,1-2H3,(H,25,29)(H,26,27)/t17-,22-/m0/s1.

What are the key properties of 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile?

2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile has a molecular weight of 441.92 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S)-3-[3-(4-chloroanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-6-(2-hydroxypropan-2-yl)oxan-3-yl]acetonitrile is sourced from PubChem (CID 136950660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).