5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H26N4O3 — CID 110132667

IUPAC5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(C3CCN(CC4(O)CCOCC4)CC3)cc(=O)n2[nH]1
InChIInChI=1S/C18H26N4O3/c1-13-10-16-19-15(11-17(23)22(16)20-13)14-2-6-21(7-3-14)12-18(24)4-8-25-9-5-18/h10-11,14,20,24H,2-9,12H2,1H3
InChIKeyJEEKNVJNXRNRDB-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.05
Rot. Bonds3

About 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 110132667) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID110132667
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(C3CCN(CC4(O)CCOCC4)CC3)cc(=O)n2[nH]1
InChIInChI=1S/C18H26N4O3/c1-13-10-16-19-15(11-17(23)22(16)20-13)14-2-6-21(7-3-14)12-18(24)4-8-25-9-5-18/h10-11,14,20,24H,2-9,12H2,1H3
InChIKeyJEEKNVJNXRNRDB-UHFFFAOYSA-N
XLogP1.05
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 110132667) is 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(C3CCN(CC4(O)CCOCC4)CC3)cc(=O)n2[nH]1.
What is the InChIKey of 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JEEKNVJNXRNRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13-10-16-19-15(11-17(23)22(16)20-13)14-2-6-21(7-3-14)12-18(24)4-8-25-9-5-18/h10-11,14,20,24H,2-9,12H2,1H3.
What are the key properties of 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 346.43 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 110132667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).