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

C15H18F2N4O3 — CID 137018607

IUPAC2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(F)(F)COC(=O)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C15H18F2N4O3/c1-15(16,17)8-24-14(23)10-7-19-21-11(6-12(22)20-13(10)21)9-2-4-18-5-3-9/h6-7,9,18H,2-5,8H2,1H3,(H,20,22)
InChIKeyDQUIGOHPBKXUTF-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.30
Rot. Bonds4

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

2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018607) has the molecular formula C15H18F2N4O3 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018607
Molecular FormulaC15H18F2N4O3
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(F)(F)COC(=O)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C15H18F2N4O3/c1-15(16,17)8-24-14(23)10-7-19-21-11(6-12(22)20-13(10)21)9-2-4-18-5-3-9/h6-7,9,18H,2-5,8H2,1H3,(H,20,22)
InChIKeyDQUIGOHPBKXUTF-UHFFFAOYSA-N
XLogP1.30
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018607) is 2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(F)(F)COC(=O)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12.
What is the InChIKey of 2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is DQUIGOHPBKXUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O3/c1-15(16,17)8-24-14(23)10-7-19-21-11(6-12(22)20-13(10)21)9-2-4-18-5-3-9/h6-7,9,18H,2-5,8H2,1H3,(H,20,22).
What are the key properties of 2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 340.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).