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

C19H22F3N7O — CID 95849267

IUPAC(1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCCn1nc(C)c(C(=O)N2CCC(c3ccnc4nc(C(F)(F)F)nn34)CC2)c1C
InChIInChI=1S/C19H22F3N7O/c1-4-28-12(3)15(11(2)25-28)16(30)27-9-6-13(7-10-27)14-5-8-23-18-24-17(19(20,21)22)26-29(14)18/h5,8,13H,4,6-7,9-10H2,1-3H3
InChIKeyXAKRKKCOOHWXEG-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.00
Rot. Bonds3

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

(1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 95849267) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is (1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
PubChem CID95849267
Molecular FormulaC19H22F3N7O
Molecular Weight421.43 g/mol
Exact Mass421.18
IUPAC Name(1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCCn1nc(C)c(C(=O)N2CCC(c3ccnc4nc(C(F)(F)F)nn34)CC2)c1C
InChIInChI=1S/C19H22F3N7O/c1-4-28-12(3)15(11(2)25-28)16(30)27-9-6-13(7-10-27)14-5-8-23-18-24-17(19(20,21)22)26-29(14)18/h5,8,13H,4,6-7,9-10H2,1-3H3
InChIKeyXAKRKKCOOHWXEG-UHFFFAOYSA-N
XLogP3.00
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 95849267) is (1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is CCn1nc(C)c(C(=O)N2CCC(c3ccnc4nc(C(F)(F)F)nn34)CC2)c1C.
What is the InChIKey of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The InChIKey is XAKRKKCOOHWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c1-4-28-12(3)15(11(2)25-28)16(30)27-9-6-13(7-10-27)14-5-8-23-18-24-17(19(20,21)22)26-29(14)18/h5,8,13H,4,6-7,9-10H2,1-3H3.
What are the key properties of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
(1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 421.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,5-dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95849267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).