5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one

C20H23F3N4O3S — CID 68891219

IUPAC5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)cc1=O
InChIInChI=1S/C20H23F3N4O3S/c1-26-18(28)9-17(24-26)13-3-2-12-7-15-4-5-16(8-14(12)6-13)19(15)10-27(11-20(21,22)23)31(29,30)25-19/h2-3,6,9,15-16,24-25H,4-5,7-8,10-11H2,1H3
InChIKeyFRNDGXSWWBIEJN-UHFFFAOYSA-N
MW456.49 g/mol
LogP1.96
Rot. Bonds2

About 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one

5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one (PubChem CID 68891219) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one
PubChem CID68891219
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)cc1=O
InChIInChI=1S/C20H23F3N4O3S/c1-26-18(28)9-17(24-26)13-3-2-12-7-15-4-5-16(8-14(12)6-13)19(15)10-27(11-20(21,22)23)31(29,30)25-19/h2-3,6,9,15-16,24-25H,4-5,7-8,10-11H2,1H3
InChIKeyFRNDGXSWWBIEJN-UHFFFAOYSA-N
XLogP1.96
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one (CID 68891219) is 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(-c2ccc3c(c2)CC2CCC(C3)C23CN(CC(F)(F)F)S(=O)(=O)N3)cc1=O.
What is the InChIKey of 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is FRNDGXSWWBIEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-26-18(28)9-17(24-26)13-3-2-12-7-15-4-5-16(8-14(12)6-13)19(15)10-27(11-20(21,22)23)31(29,30)25-19/h2-3,6,9,15-16,24-25H,4-5,7-8,10-11H2,1H3.
What are the key properties of 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one?
5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 456.49 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 68891219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).