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

C19H24F3N7O3 — CID 154890028

IUPAC[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n2ncc(CN3CCC(n4cc(CO)nn4)CC3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7O.C2HF3O2/c1-12-7-13(2)24-17(19-12)14(8-18-24)9-22-5-3-16(4-6-22)23-10-15(11-25)20-21-23;3-2(4,5)1(6)7/h7-8,10,16,25H,3-6,9,11H2,1-2H3;(H,6,7)
InChIKeyTZJSFVJWMMPWFO-UHFFFAOYSA-N
MW455.44 g/mol
LogP1.90
Rot. Bonds4

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

[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154890028) has the molecular formula C19H24F3N7O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is [1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154890028
Molecular FormulaC19H24F3N7O3
Molecular Weight455.44 g/mol
Exact Mass455.19
IUPAC Name[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n2ncc(CN3CCC(n4cc(CO)nn4)CC3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7O.C2HF3O2/c1-12-7-13(2)24-17(19-12)14(8-18-24)9-22-5-3-16(4-6-22)23-10-15(11-25)20-21-23;3-2(4,5)1(6)7/h7-8,10,16,25H,3-6,9,11H2,1-2H3;(H,6,7)
InChIKeyTZJSFVJWMMPWFO-UHFFFAOYSA-N
XLogP1.90
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154890028) is [1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is Cc1cc(C)n2ncc(CN3CCC(n4cc(CO)nn4)CC3)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is TZJSFVJWMMPWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O.C2HF3O2/c1-12-7-13(2)24-17(19-12)14(8-18-24)9-22-5-3-16(4-6-22)23-10-15(11-25)20-21-23;3-2(4,5)1(6)7/h7-8,10,16,25H,3-6,9,11H2,1-2H3;(H,6,7).
What are the key properties of [1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 455.44 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).