2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid

C18H24F3N3O4 — CID 123440416

IUPAC2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCc1c2c(nn1CC(F)(F)F)C(=O)CC1(CCN(C(=O)O)C(C(C)(C)C)C1)O2
InChIInChI=1S/C18H24F3N3O4/c1-10-14-13(22-24(10)9-18(19,20)21)11(25)7-17(28-14)5-6-23(15(26)27)12(8-17)16(2,3)4/h12H,5-9H2,1-4H3,(H,26,27)
InChIKeyNURNZQUOFMSXLC-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.65
Rot. Bonds1

About 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid

2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid (PubChem CID 123440416) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid
PubChem CID123440416
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCc1c2c(nn1CC(F)(F)F)C(=O)CC1(CCN(C(=O)O)C(C(C)(C)C)C1)O2
InChIInChI=1S/C18H24F3N3O4/c1-10-14-13(22-24(10)9-18(19,20)21)11(25)7-17(28-14)5-6-23(15(26)27)12(8-17)16(2,3)4/h12H,5-9H2,1-4H3,(H,26,27)
InChIKeyNURNZQUOFMSXLC-UHFFFAOYSA-N
XLogP3.65
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid (CID 123440416) is 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid is Cc1c2c(nn1CC(F)(F)F)C(=O)CC1(CCN(C(=O)O)C(C(C)(C)C)C1)O2.
What is the InChIKey of 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid?
The InChIKey is NURNZQUOFMSXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-10-14-13(22-24(10)9-18(19,20)21)11(25)7-17(28-14)5-6-23(15(26)27)12(8-17)16(2,3)4/h12H,5-9H2,1-4H3,(H,26,27).
What are the key properties of 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid?
2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid has a molecular weight of 403.40 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-tert-butyl-3-methyl-7-oxo-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 123440416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).