4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile

C24H25N5O2S — CID 156714103

About 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile

4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile (PubChem CID 156714103) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile
• PubChem CID: 156714103
• Molecular Formula: C24H25N5O2S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.17
• IUPAC Name: 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile
• SMILES: Cn1nc(C2=NOC(c3ccc(C#N)cc3)C2)c2c1C(=O)N(CC1(SC3CC3)CC1)CC2
• InChI: InChI=1S/C24H25N5O2S/c1-28-22-18(8-11-29(23(22)30)14-24(9-10-24)32-17-6-7-17)21(26-28)19-12-20(31-27-19)16-4-2-15(13-25)3-5-16/h2-5,17,20H,6-12,14H2,1H3
• InChIKey: DXFSUWJBFBWRPQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 83.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?

The IUPAC name of 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile (CID 156714103) is 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile.

What is the SMILES notation for 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?

The canonical SMILES for 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile is Cn1nc(C2=NOC(c3ccc(C#N)cc3)C2)c2c1C(=O)N(CC1(SC3CC3)CC1)CC2.

What is the InChIKey of 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?

The InChIKey is DXFSUWJBFBWRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-28-22-18(8-11-29(23(22)30)14-24(9-10-24)32-17-6-7-17)21(26-28)19-12-20(31-27-19)16-4-2-15(13-25)3-5-16/h2-5,17,20H,6-12,14H2,1H3.

What are the key properties of 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile?

4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile has a molecular weight of 447.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[(1-cyclopropylsulfanylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 156714103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).