1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C15H14F3N3O2 — CID 89444619

IUPAC1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1
InChIInChI=1S/C15H14F3N3O2/c1-9(22)21-6-5-13-12(8-21)14(20-19-13)10-3-2-4-11(7-10)23-15(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,19,20)
InChIKeyKLDZEBKKZNKSSB-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.88
Rot. Bonds2

About 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 89444619) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID89444619
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1
InChIInChI=1S/C15H14F3N3O2/c1-9(22)21-6-5-13-12(8-21)14(20-19-13)10-3-2-4-11(7-10)23-15(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,19,20)
InChIKeyKLDZEBKKZNKSSB-UHFFFAOYSA-N
XLogP2.88
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 89444619) is 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1.
What is the InChIKey of 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is KLDZEBKKZNKSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-9(22)21-6-5-13-12(8-21)14(20-19-13)10-3-2-4-11(7-10)23-15(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,19,20).
What are the key properties of 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 325.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 89444619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).