2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C15H15F3N4O — CID 134146622

IUPAC2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCc1cccc(Nc2n[nH]c3c2CN(C(=O)C(F)(F)F)CC3)c1
InChIInChI=1S/C15H15F3N4O/c1-9-3-2-4-10(7-9)19-13-11-8-22(14(23)15(16,17)18)6-5-12(11)20-21-13/h2-4,7H,5-6,8H2,1H3,(H2,19,20,21)
InChIKeyWEEMZVVFOKDDLI-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.91
Rot. Bonds2

About 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 134146622) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID134146622
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCc1cccc(Nc2n[nH]c3c2CN(C(=O)C(F)(F)F)CC3)c1
InChIInChI=1S/C15H15F3N4O/c1-9-3-2-4-10(7-9)19-13-11-8-22(14(23)15(16,17)18)6-5-12(11)20-21-13/h2-4,7H,5-6,8H2,1H3,(H2,19,20,21)
InChIKeyWEEMZVVFOKDDLI-UHFFFAOYSA-N
XLogP2.91
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 134146622) is 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is Cc1cccc(Nc2n[nH]c3c2CN(C(=O)C(F)(F)F)CC3)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is WEEMZVVFOKDDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-9-3-2-4-10(7-9)19-13-11-8-22(14(23)15(16,17)18)6-5-12(11)20-21-13/h2-4,7H,5-6,8H2,1H3,(H2,19,20,21).
What are the key properties of 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 324.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(3-methylanilino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 134146622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).