3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

C13H16F3N3O2 — CID 58123115

IUPAC3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCc1c2c(nn1CC(F)(F)F)C(=O)CC1(CCNCC1)O2
InChIInChI=1S/C13H16F3N3O2/c1-8-11-10(18-19(8)7-13(14,15)16)9(20)6-12(21-11)2-4-17-5-3-12/h17H,2-7H2,1H3
InChIKeyPQYAVDCKAGBDNL-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.84
Rot. Bonds1

About 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (PubChem CID 58123115) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
PubChem CID58123115
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
SMILESCc1c2c(nn1CC(F)(F)F)C(=O)CC1(CCNCC1)O2
InChIInChI=1S/C13H16F3N3O2/c1-8-11-10(18-19(8)7-13(14,15)16)9(20)6-12(21-11)2-4-17-5-3-12/h17H,2-7H2,1H3
InChIKeyPQYAVDCKAGBDNL-UHFFFAOYSA-N
XLogP1.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one (CID 58123115) is 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is Cc1c2c(nn1CC(F)(F)F)C(=O)CC1(CCNCC1)O2.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
The InChIKey is PQYAVDCKAGBDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8-11-10(18-19(8)7-13(14,15)16)9(20)6-12(21-11)2-4-17-5-3-12/h17H,2-7H2,1H3.
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one?
3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one has a molecular weight of 303.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,2,2-trifluoroethyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one is sourced from PubChem (CID 58123115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).