6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid

C13H14F3N3O2 — CID 170318673

IUPAC6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid
SMILESCn1ncc(C2=CCC3(C2)CN(C(=O)O)C3)c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-18-10(13(14,15)16)9(5-17-18)8-2-3-12(4-8)6-19(7-12)11(20)21/h2,5H,3-4,6-7H2,1H3,(H,20,21)
InChIKeyMGLOGGLEPLYCRZ-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.60
Rot. Bonds1

About 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid

6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid (PubChem CID 170318673) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid
PubChem CID170318673
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid
SMILESCn1ncc(C2=CCC3(C2)CN(C(=O)O)C3)c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-18-10(13(14,15)16)9(5-17-18)8-2-3-12(4-8)6-19(7-12)11(20)21/h2,5H,3-4,6-7H2,1H3,(H,20,21)
InChIKeyMGLOGGLEPLYCRZ-UHFFFAOYSA-N
XLogP2.60
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid?
The IUPAC name of 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid (CID 170318673) is 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid.
What is the SMILES notation for 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid?
The canonical SMILES for 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid is Cn1ncc(C2=CCC3(C2)CN(C(=O)O)C3)c1C(F)(F)F.
What is the InChIKey of 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid?
The InChIKey is MGLOGGLEPLYCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-18-10(13(14,15)16)9(5-17-18)8-2-3-12(4-8)6-19(7-12)11(20)21/h2,5H,3-4,6-7H2,1H3,(H,20,21).
What are the key properties of 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid?
6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-azaspiro[3.4]oct-6-ene-2-carboxylic acid is sourced from PubChem (CID 170318673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).