2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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

C24H23N7O3S — CID 164613510

IUPAC2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(C)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIInChI=1S/C24H23N7O3S/c1-3-35(32,33)29-14-24(15-29,7-8-25)30-13-18(12-28-30)31-20(21-5-4-16(2)34-21)10-17-11-27-23-19(22(17)31)6-9-26-23/h4-6,9-13H,3,7,14-15H2,1-2H3,(H,26,27)
InChIKeyPDIQRKQRVCXOTR-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.55
Rot. Bonds6

About 2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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-methylfuran-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 164613510) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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 Name2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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 CID164613510
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(C)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIInChI=1S/C24H23N7O3S/c1-3-35(32,33)29-14-24(15-29,7-8-25)30-13-18(12-28-30)31-20(21-5-4-16(2)34-21)10-17-11-27-23-19(22(17)31)6-9-26-23/h4-6,9-13H,3,7,14-15H2,1-2H3,(H,26,27)
InChIKeyPDIQRKQRVCXOTR-UHFFFAOYSA-N
XLogP3.55
TPSA125.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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-methylfuran-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 164613510) is 2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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-methylfuran-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-methylfuran-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(C)o4)cc4cnc5[nH]ccc5c43)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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 PDIQRKQRVCXOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-3-35(32,33)29-14-24(15-29,7-8-25)30-13-18(12-28-30)31-20(21-5-4-16(2)34-21)10-17-11-27-23-19(22(17)31)6-9-26-23/h4-6,9-13H,3,7,14-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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-methylfuran-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 489.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-[4-(5-methylfuran-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 164613510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).