3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid

C22H22F3N7O2 — CID 154925126

IUPAC3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cn(C3CCN(Cc4cnn5cccnc45)CC3)nn2)cc1
InChIInChI=1S/C20H21N7.C2HF3O2/c1-2-5-16(6-3-1)19-15-27(24-23-19)18-7-11-25(12-8-18)14-17-13-22-26-10-4-9-21-20(17)26;3-2(4,5)1(6)7/h1-6,9-10,13,15,18H,7-8,11-12,14H2;(H,6,7)
InChIKeyIGPDMPXVDYCKER-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.46
Rot. Bonds4

About 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid

3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 154925126) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID154925126
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cn(C3CCN(Cc4cnn5cccnc45)CC3)nn2)cc1
InChIInChI=1S/C20H21N7.C2HF3O2/c1-2-5-16(6-3-1)19-15-27(24-23-19)18-7-11-25(12-8-18)14-17-13-22-26-10-4-9-21-20(17)26;3-2(4,5)1(6)7/h1-6,9-10,13,15,18H,7-8,11-12,14H2;(H,6,7)
InChIKeyIGPDMPXVDYCKER-UHFFFAOYSA-N
XLogP3.46
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid (CID 154925126) is 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2cn(C3CCN(Cc4cnn5cccnc45)CC3)nn2)cc1.
What is the InChIKey of 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is IGPDMPXVDYCKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7.C2HF3O2/c1-2-5-16(6-3-1)19-15-27(24-23-19)18-7-11-25(12-8-18)14-17-13-22-26-10-4-9-21-20(17)26;3-2(4,5)1(6)7/h1-6,9-10,13,15,18H,7-8,11-12,14H2;(H,6,7).
What are the key properties of 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid?
3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 473.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154925126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).