5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C17H26N4O3 — CID 155506321

IUPAC5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@@]1(CO)CN(Cc2cc(=O)n3[nH]c(C)cc3n2)CC[C@H]1O
InChIInChI=1S/C17H26N4O3/c1-3-5-17(11-22)10-20(6-4-14(17)23)9-13-8-16(24)21-15(18-13)7-12(2)19-21/h7-8,14,19,22-23H,3-6,9-11H2,1-2H3/t14-,17+/m1/s1
InChIKeyACVOWLKAEBAGGA-PBHICJAKSA-N
MW334.42 g/mol
LogP0.68
Rot. Bonds5

About 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155506321) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155506321
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@@]1(CO)CN(Cc2cc(=O)n3[nH]c(C)cc3n2)CC[C@H]1O
InChIInChI=1S/C17H26N4O3/c1-3-5-17(11-22)10-20(6-4-14(17)23)9-13-8-16(24)21-15(18-13)7-12(2)19-21/h7-8,14,19,22-23H,3-6,9-11H2,1-2H3/t14-,17+/m1/s1
InChIKeyACVOWLKAEBAGGA-PBHICJAKSA-N
XLogP0.68
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155506321) is 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCC[C@@]1(CO)CN(Cc2cc(=O)n3[nH]c(C)cc3n2)CC[C@H]1O.
What is the InChIKey of 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ACVOWLKAEBAGGA-PBHICJAKSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-3-5-17(11-22)10-20(6-4-14(17)23)9-13-8-16(24)21-15(18-13)7-12(2)19-21/h7-8,14,19,22-23H,3-6,9-11H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 334.42 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155506321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).