2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone

C22H19F3N6O2 — CID 58563463

IUPAC2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C22H19F3N6O2/c1-13-20(31-12-19(28-29-31)18-11-27-30(3)14(18)2)7-15(10-26-13)8-21(32)16-5-4-6-17(9-16)33-22(23,24)25/h4-7,9-12H,8H2,1-3H3
InChIKeyATBPFQGWZDTAEQ-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.00
Rot. Bonds6

About 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563463) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID58563463
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C22H19F3N6O2/c1-13-20(31-12-19(28-29-31)18-11-27-30(3)14(18)2)7-15(10-26-13)8-21(32)16-5-4-6-17(9-16)33-22(23,24)25/h4-7,9-12H,8H2,1-3H3
InChIKeyATBPFQGWZDTAEQ-UHFFFAOYSA-N
XLogP4.00
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone (CID 58563463) is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone is Cc1ncc(CC(=O)c2cccc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ATBPFQGWZDTAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-13-20(31-12-19(28-29-31)18-11-27-30(3)14(18)2)7-15(10-26-13)8-21(32)16-5-4-6-17(9-16)33-22(23,24)25/h4-7,9-12H,8H2,1-3H3.
What are the key properties of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone?
2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 456.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).