2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile

C25H25N7O4S — CID 164617280

IUPAC2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile
SMILESCCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIInChI=1S/C25H25N7O4S/c1-2-9-37(34,35)30-15-25(16-30,6-7-26)31-13-18(12-29-31)32-21(22-4-3-19(14-33)36-22)10-17-11-28-24-20(23(17)32)5-8-27-24/h3-5,8,10-13,33H,2,6,9,14-16H2,1H3,(H,27,28)
InChIKeyYPMZZFVULOVJAP-UHFFFAOYSA-N
MW519.59 g/mol
LogP3.12
Rot. Bonds8

About 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile

2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 164617280) has the molecular formula C25H25N7O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile
PubChem CID164617280
Molecular FormulaC25H25N7O4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Name2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile
SMILESCCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIInChI=1S/C25H25N7O4S/c1-2-9-37(34,35)30-15-25(16-30,6-7-26)31-13-18(12-29-31)32-21(22-4-3-19(14-33)36-22)10-17-11-28-24-20(23(17)32)5-8-27-24/h3-5,8,10-13,33H,2,6,9,14-16H2,1H3,(H,27,28)
InChIKeyYPMZZFVULOVJAP-UHFFFAOYSA-N
XLogP3.12
TPSA145.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile (CID 164617280) is 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile is CCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1.
What is the InChIKey of 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is YPMZZFVULOVJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S/c1-2-9-37(34,35)30-15-25(16-30,6-7-26)31-13-18(12-29-31)32-21(22-4-3-19(14-33)36-22)10-17-11-28-24-20(23(17)32)5-8-27-24/h3-5,8,10-13,33H,2,6,9,14-16H2,1H3,(H,27,28).
What are the key properties of 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile?
2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 519.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-1-propylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 164617280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).