3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

C16H20F3N5O4 — CID 154907800

IUPAC3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1CCN(Cc2cnn3cccnc23)CC1
InChIInChI=1S/C14H19N5O2.C2HF3O2/c20-13(21)2-5-17-6-8-18(9-7-17)11-12-10-16-19-4-1-3-15-14(12)19;3-2(4,5)1(6)7/h1,3-4,10H,2,5-9,11H2,(H,20,21);(H,6,7)
InChIKeyRCUUBMZFQPQVKL-UHFFFAOYSA-N
MW403.36 g/mol
LogP0.95
Rot. Bonds5

About 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 154907800) has the molecular formula C16H20F3N5O4 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID154907800
Molecular FormulaC16H20F3N5O4
Molecular Weight403.36 g/mol
Exact Mass403.15
IUPAC Name3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1CCN(Cc2cnn3cccnc23)CC1
InChIInChI=1S/C14H19N5O2.C2HF3O2/c20-13(21)2-5-17-6-8-18(9-7-17)11-12-10-16-19-4-1-3-15-14(12)19;3-2(4,5)1(6)7/h1,3-4,10H,2,5-9,11H2,(H,20,21);(H,6,7)
InChIKeyRCUUBMZFQPQVKL-UHFFFAOYSA-N
XLogP0.95
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-(Trifluoromethyl)piperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 89515499
5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135186079
Pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 135314157
Propan-2-yl 4-[3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 141633502
5-(3,3-Difluoroazetidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 146020140
5-[(5R)-5-amino-3,3-difluoropiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 146598556
2-Fluoropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 150229114
5-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 159543490
5-(2,2-Difluoromorpholin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 169120466
5-[2-(Trifluoromethyl)morpholin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 170025722
5-(3-Fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 172587288
Pyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
CID 172721149

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 154907800) is 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCN1CCN(Cc2cnn3cccnc23)CC1.
What is the InChIKey of 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RCUUBMZFQPQVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2.C2HF3O2/c20-13(21)2-5-17-6-8-18(9-7-17)11-12-10-16-19-4-1-3-15-14(12)19;3-2(4,5)1(6)7/h1,3-4,10H,2,5-9,11H2,(H,20,21);(H,6,7).
What are the key properties of 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 403.36 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154907800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).