[(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate

C18H18N4O3 — CID 153214769

IUPAC[(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate
SMILESO=C(ON1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1)c1ccccc1
InChIInChI=1S/C18H18N4O3/c23-17-9-11-21-16(19-17)12-14(20-21)15-8-4-5-10-22(15)25-18(24)13-6-2-1-3-7-13/h1-3,6-7,9,11-12,15H,4-5,8,10H2,(H,19,23)/t15-/m0/s1
InChIKeyWMMLNTQWEJHYNF-HNNXBMFYSA-N
MW338.37 g/mol
LogP2.32
Rot. Bonds3

About [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate

[(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate (PubChem CID 153214769) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate.

Molecular Properties

Compound Name[(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate
PubChem CID153214769
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name[(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate
SMILESO=C(ON1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1)c1ccccc1
InChIInChI=1S/C18H18N4O3/c23-17-9-11-21-16(19-17)12-14(20-21)15-8-4-5-10-22(15)25-18(24)13-6-2-1-3-7-13/h1-3,6-7,9,11-12,15H,4-5,8,10H2,(H,19,23)/t15-/m0/s1
InChIKeyWMMLNTQWEJHYNF-HNNXBMFYSA-N
XLogP2.32
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate?
The IUPAC name of [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate (CID 153214769) is [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate.
What is the SMILES notation for [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate?
The canonical SMILES for [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate is O=C(ON1CCCC[C@H]1c1cc2[nH]c(=O)ccn2n1)c1ccccc1.
What is the InChIKey of [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate?
The InChIKey is WMMLNTQWEJHYNF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17-9-11-21-16(19-17)12-14(20-21)15-8-4-5-10-22(15)25-18(24)13-6-2-1-3-7-13/h1-3,6-7,9,11-12,15H,4-5,8,10H2,(H,19,23)/t15-/m0/s1.
What are the key properties of [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate?
[(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate has a molecular weight of 338.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl] benzoate is sourced from PubChem (CID 153214769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).