2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C24H23N7O4S — CID 164621999

About 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 164621999) has the molecular formula C24H23N7O4S and a molecular weight of 505.56 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 164621999
• Molecular Formula: C24H23N7O4S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1
• InChI: InChI=1S/C24H23N7O4S/c1-2-36(33,34)29-14-24(15-29,6-7-25)30-12-17(11-28-30)31-20(21-4-3-18(13-32)35-21)9-16-10-27-23-19(22(16)31)5-8-26-23/h3-5,8-12,32H,2,6,13-15H2,1H3,(H,26,27)
• InChIKey: FBMMJCLHMFIELU-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 145.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 164621999) is 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is FBMMJCLHMFIELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4S/c1-2-36(33,34)29-14-24(15-29,6-7-25)30-12-17(11-28-30)31-20(21-4-3-18(13-32)35-21)9-16-10-27-23-19(22(16)31)5-8-26-23/h3-5,8-12,32H,2,6,13-15H2,1H3,(H,26,27).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 505.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 164621999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).