(1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

C17H18F3N7O — CID 110242506

IUPAC(1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C17H18F3N7O/c1-10-12(9-25(2)23-10)14(28)26-7-3-4-11(8-26)13-5-6-21-16-22-15(17(18,19)20)24-27(13)16/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyUJFKIEPURYLPDC-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.20
Rot. Bonds2

About (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone

(1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 110242506) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
PubChem CID110242506
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name(1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C17H18F3N7O/c1-10-12(9-25(2)23-10)14(28)26-7-3-4-11(8-26)13-5-6-21-16-22-15(17(18,19)20)24-27(13)16/h5-6,9,11H,3-4,7-8H2,1-2H3
InChIKeyUJFKIEPURYLPDC-UHFFFAOYSA-N
XLogP2.20
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 110242506) is (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is Cc1nn(C)cc1C(=O)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The InChIKey is UJFKIEPURYLPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O/c1-10-12(9-25(2)23-10)14(28)26-7-3-4-11(8-26)13-5-6-21-16-22-15(17(18,19)20)24-27(13)16/h5-6,9,11H,3-4,7-8H2,1-2H3.
What are the key properties of (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
(1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 393.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110242506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).