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

C15H17F3N4O3 — CID 137018439

IUPAC2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCC(F)(F)F
InChIInChI=1S/C15H17F3N4O3/c1-8-12(14(24)25-7-15(16,17)18)13-20-11(23)6-10(22(13)21-8)9-2-4-19-5-3-9/h6,9,19H,2-5,7H2,1H3,(H,20,23)
InChIKeyCIVVWNBPEDHZNF-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.52
Rot. Bonds3

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

2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018439) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018439
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Name2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCC(F)(F)F
InChIInChI=1S/C15H17F3N4O3/c1-8-12(14(24)25-7-15(16,17)18)13-20-11(23)6-10(22(13)21-8)9-2-4-19-5-3-9/h6,9,19H,2-5,7H2,1H3,(H,20,23)
InChIKeyCIVVWNBPEDHZNF-UHFFFAOYSA-N
XLogP1.52
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoroethyl 2-methyl-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

Related Compounds

US10118930, Example 352
CID 137018395
US10118930, Example 354
CID 137018397
US10118930, Example 458
CID 137018404
US10118930, Example 457
CID 137018477
US10118930, Example 461
CID 137018487
US10118930, Example 353
CID 137018542
US10118930, Example 355
CID 137018549
US10118930, Example 429
CID 137018588
US10118930, Example 463
CID 137018607
US10118930, Example 465
CID 137018619
US10118930, Example 466
CID 137018636
US10118930, Example 454
CID 137018702

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018439) is 2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is CIVVWNBPEDHZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-8-12(14(24)25-7-15(16,17)18)13-20-11(23)6-10(22(13)21-8)9-2-4-19-5-3-9/h6,9,19H,2-5,7H2,1H3,(H,20,23).
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2,2,2-trifluoroethyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 1.52, 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 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).