3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one

C22H25N5O3 — CID 134451125

IUPAC3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CCC(O)(Cn2cnc(-c3ccn[nH]3)cc2=O)CC1
InChIInChI=1S/C22H25N5O3/c28-20(7-6-17-4-2-1-3-5-17)26-12-9-22(30,10-13-26)15-27-16-23-19(14-21(27)29)18-8-11-24-25-18/h1-5,8,11,14,16,30H,6-7,9-10,12-13,15H2,(H,24,25)
InChIKeyVVKMCOOEWRVJMZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.62
Rot. Bonds6

About 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one

3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one (PubChem CID 134451125) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
PubChem CID134451125
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CCC(O)(Cn2cnc(-c3ccn[nH]3)cc2=O)CC1
InChIInChI=1S/C22H25N5O3/c28-20(7-6-17-4-2-1-3-5-17)26-12-9-22(30,10-13-26)15-27-16-23-19(14-21(27)29)18-8-11-24-25-18/h1-5,8,11,14,16,30H,6-7,9-10,12-13,15H2,(H,24,25)
InChIKeyVVKMCOOEWRVJMZ-UHFFFAOYSA-N
XLogP1.62
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one (CID 134451125) is 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one is O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc(-c3ccn[nH]3)cc2=O)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one?
The InChIKey is VVKMCOOEWRVJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-20(7-6-17-4-2-1-3-5-17)26-12-9-22(30,10-13-26)15-27-16-23-19(14-21(27)29)18-8-11-24-25-18/h1-5,8,11,14,16,30H,6-7,9-10,12-13,15H2,(H,24,25).
What are the key properties of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one has a molecular weight of 407.47 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one is sourced from PubChem (CID 134451125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).