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

C19H23F3N4O5 — CID 137026143

IUPAC2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCC(F)(F)F)cnn23)CC1
InChIInChI=1S/C19H23F3N4O5/c1-18(2,3)31-17(29)25-6-4-11(5-7-25)13-8-14(27)24-15-12(9-23-26(13)15)16(28)30-10-19(20,21)22/h8-9,11H,4-7,10H2,1-3H3,(H,24,27)
InChIKeySXTVGGSDBBNYOF-UHFFFAOYSA-N
MW444.41 g/mol
LogP2.86
Rot. Bonds3

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

2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137026143) has the molecular formula C19H23F3N4O5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137026143
Molecular FormulaC19H23F3N4O5
Molecular Weight444.41 g/mol
Exact Mass444.16
IUPAC Name2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCC(F)(F)F)cnn23)CC1
InChIInChI=1S/C19H23F3N4O5/c1-18(2,3)31-17(29)25-6-4-11(5-7-25)13-8-14(27)24-15-12(9-23-26(13)15)16(28)30-10-19(20,21)22/h8-9,11H,4-7,10H2,1-3H3,(H,24,27)
InChIKeySXTVGGSDBBNYOF-UHFFFAOYSA-N
XLogP2.86
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137026143) is 2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCC(F)(F)F)cnn23)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SXTVGGSDBBNYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O5/c1-18(2,3)31-17(29)25-6-4-11(5-7-25)13-8-14(27)24-15-12(9-23-26(13)15)16(28)30-10-19(20,21)22/h8-9,11H,4-7,10H2,1-3H3,(H,24,27).
What are the key properties of 2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 444.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137026143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).