6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one

C25H31N5O3 — CID 139346974

IUPAC6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1c(-c2cc(=O)n(CC3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cn2)cnn1C
InChIInChI=1S/C25H31N5O3/c1-18(20-7-5-4-6-8-20)13-23(31)29-11-9-25(33,10-12-29)16-30-17-26-22(14-24(30)32)21-15-27-28(3)19(21)2/h4-8,14-15,17-18,33H,9-13,16H2,1-3H3
InChIKeyLZDMKSNLVPBHNX-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.50
Rot. Bonds6

About 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one

6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 139346974) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID139346974
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1c(-c2cc(=O)n(CC3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cn2)cnn1C
InChIInChI=1S/C25H31N5O3/c1-18(20-7-5-4-6-8-20)13-23(31)29-11-9-25(33,10-12-29)16-30-17-26-22(14-24(30)32)21-15-27-28(3)19(21)2/h4-8,14-15,17-18,33H,9-13,16H2,1-3H3
InChIKeyLZDMKSNLVPBHNX-UHFFFAOYSA-N
XLogP2.50
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one with MolForge

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Related Compounds

(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-isopropyl-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451155
3-(2-Fluorophenyl)-6-((4-hydroxy-1-((R)-3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451172
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451180
(R)-3-Ethynyl-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451218
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-3-(prop-1-en-2-yl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451452
5-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 145961432
3-[3-[(dimethylamino)methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 145993507
US11053213, Example 131
CID 134218482
US10766903, Example 23
CID 134451138
US11807646, Example 205
CID 139375460
6-[[4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451275
US11053213, Example 67
CID 134218445

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 139346974) is 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one is Cc1c(-c2cc(=O)n(CC3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cn2)cnn1C.
What is the InChIKey of 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is LZDMKSNLVPBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-18(20-7-5-4-6-8-20)13-23(31)29-11-9-25(33,10-12-29)16-30-17-26-22(14-24(30)32)21-15-27-28(3)19(21)2/h4-8,14-15,17-18,33H,9-13,16H2,1-3H3.
What are the key properties of 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 449.56 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethylpyrazol-4-yl)-3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 139346974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).