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

C14H15F3N4O3 — CID 137018702

IUPACmethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C14H15F3N4O3/c1-24-13(23)10-11(14(15,16)17)20-21-8(6-9(22)19-12(10)21)7-2-4-18-5-3-7/h6-7,18H,2-5H2,1H3,(H,19,22)
InChIKeyLYUYSIFYJPTUDJ-UHFFFAOYSA-N
MW344.29 g/mol
LogP1.29
Rot. Bonds2

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

methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018702) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018702
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Namemethyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C14H15F3N4O3/c1-24-13(23)10-11(14(15,16)17)20-21-8(6-9(22)19-12(10)21)7-2-4-18-5-3-7/h6-7,18H,2-5H2,1H3,(H,19,22)
InChIKeyLYUYSIFYJPTUDJ-UHFFFAOYSA-N
XLogP1.29
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10118930, Example 354
CID 137018397
US10118930, Example 458
CID 137018404
US10118930, Example 367
CID 137018439
US10118930, Example 457
CID 137018477
US10118930, Example 461
CID 137018487
US10118930, Example 429
CID 137018588
US10118930, Example 463
CID 137018607
US10118930, Example 465
CID 137018619
US10118930, Example 466
CID 137018636
US10118930, Example 459
CID 137018703
US10118930, Example 464
CID 137018756
US10118930, Example 460
CID 137025689

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018702) is methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1c(C(F)(F)F)nn2c(C3CCNCC3)cc(=O)[nH]c12.
What is the InChIKey of methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LYUYSIFYJPTUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c1-24-13(23)10-11(14(15,16)17)20-21-8(6-9(22)19-12(10)21)7-2-4-18-5-3-7/h6-7,18H,2-5H2,1H3,(H,19,22).
What are the key properties of methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 344.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-7-piperidin-4-yl-2-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).