6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C15H18F3N3O3 — CID 154844215

IUPAC6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1nn(CC(F)(F)F)cc1C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C15H18F3N3O3/c1-9-10(7-21(19-9)8-15(16,17)18)12(22)20-4-2-14(3-5-20)6-11(14)13(23)24/h7,11H,2-6,8H2,1H3,(H,23,24)
InChIKeyFZPGESGXZKCACU-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.08
Rot. Bonds3

About 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 154844215) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID154844215
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1nn(CC(F)(F)F)cc1C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C15H18F3N3O3/c1-9-10(7-21(19-9)8-15(16,17)18)12(22)20-4-2-14(3-5-20)6-11(14)13(23)24/h7,11H,2-6,8H2,1H3,(H,23,24)
InChIKeyFZPGESGXZKCACU-UHFFFAOYSA-N
XLogP2.08
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 154844215) is 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1nn(CC(F)(F)F)cc1C(=O)N1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is FZPGESGXZKCACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-9-10(7-21(19-9)8-15(16,17)18)12(22)20-4-2-14(3-5-20)6-11(14)13(23)24/h7,11H,2-6,8H2,1H3,(H,23,24).
What are the key properties of 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 154844215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).