2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

C20H26F3N7O3 — CID 154925216

IUPAC2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n2ncc(CN3CCC(n4cc(CCO)nn4)CC3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O.C2HF3O2/c1-13-9-14(2)25-18(20-13)15(10-19-25)11-23-6-3-17(4-7-23)24-12-16(5-8-26)21-22-24;3-2(4,5)1(6)7/h9-10,12,17,26H,3-8,11H2,1-2H3;(H,6,7)
InChIKeyVRNCJFCFLGBEOV-UHFFFAOYSA-N
MW469.47 g/mol
LogP1.94
Rot. Bonds5

About 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid

2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 154925216) has the molecular formula C20H26F3N7O3 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID154925216
Molecular FormulaC20H26F3N7O3
Molecular Weight469.47 g/mol
Exact Mass469.20
IUPAC Name2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n2ncc(CN3CCC(n4cc(CCO)nn4)CC3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N7O.C2HF3O2/c1-13-9-14(2)25-18(20-13)15(10-19-25)11-23-6-3-17(4-7-23)24-12-16(5-8-26)21-22-24;3-2(4,5)1(6)7/h9-10,12,17,26H,3-8,11H2,1-2H3;(H,6,7)
InChIKeyVRNCJFCFLGBEOV-UHFFFAOYSA-N
XLogP1.94
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 154925216) is 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is Cc1cc(C)n2ncc(CN3CCC(n4cc(CCO)nn4)CC3)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is VRNCJFCFLGBEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O.C2HF3O2/c1-13-9-14(2)25-18(20-13)15(10-19-25)11-23-6-3-17(4-7-23)24-12-16(5-8-26)21-22-24;3-2(4,5)1(6)7/h9-10,12,17,26H,3-8,11H2,1-2H3;(H,6,7).
What are the key properties of 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 469.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154925216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).