2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C14H15F3N4O3 — CID 137018397

IUPAC2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C14H15F3N4O3/c15-14(16,17)7-24-13(23)9-6-19-21-10(5-11(22)20-12(9)21)8-1-3-18-4-2-8/h5-6,8,18H,1-4,7H2,(H,20,22)
InChIKeyTUSBXXAIFGHRET-UHFFFAOYSA-N
MW344.29 g/mol
LogP1.21
Rot. Bonds3

About 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018397) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018397
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Name2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESO=C(OCC(F)(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C14H15F3N4O3/c15-14(16,17)7-24-13(23)9-6-19-21-10(5-11(22)20-12(9)21)8-1-3-18-4-2-8/h5-6,8,18H,1-4,7H2,(H,20,22)
InChIKeyTUSBXXAIFGHRET-UHFFFAOYSA-N
XLogP1.21
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018397) is 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is O=C(OCC(F)(F)F)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12.
What is the InChIKey of 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is TUSBXXAIFGHRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c15-14(16,17)7-24-13(23)9-6-19-21-10(5-11(22)20-12(9)21)8-1-3-18-4-2-8/h5-6,8,18H,1-4,7H2,(H,20,22).
What are the key properties of 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 344.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).