2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone

C21H25F3N6O — CID 110222345

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCCCN3C(=O)Cn3nc(C)cc3C)cc2n1
InChIInChI=1S/C21H25F3N6O/c1-4-15-10-18(21(22,23)24)30-19(25-15)11-16(27-30)17-7-5-6-8-28(17)20(31)12-29-14(3)9-13(2)26-29/h9-11,17H,4-8,12H2,1-3H3
InChIKeyCTPAMUQSIZUSFY-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.88
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 110222345) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID110222345
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCCCN3C(=O)Cn3nc(C)cc3C)cc2n1
InChIInChI=1S/C21H25F3N6O/c1-4-15-10-18(21(22,23)24)30-19(25-15)11-16(27-30)17-7-5-6-8-28(17)20(31)12-29-14(3)9-13(2)26-29/h9-11,17H,4-8,12H2,1-3H3
InChIKeyCTPAMUQSIZUSFY-UHFFFAOYSA-N
XLogP3.88
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 110222345) is 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone is CCc1cc(C(F)(F)F)n2nc(C3CCCCN3C(=O)Cn3nc(C)cc3C)cc2n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is CTPAMUQSIZUSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-4-15-10-18(21(22,23)24)30-19(25-15)11-16(27-30)17-7-5-6-8-28(17)20(31)12-29-14(3)9-13(2)26-29/h9-11,17H,4-8,12H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 434.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110222345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).