1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C20H27N3O3 — CID 132765130

IUPAC1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCc1ccc(OCC2(O)CCCN(C(=O)CCc3cnn(C)c3)C2)cc1
InChIInChI=1S/C20H27N3O3/c1-16-4-7-18(8-5-16)26-15-20(25)10-3-11-23(14-20)19(24)9-6-17-12-21-22(2)13-17/h4-5,7-8,12-13,25H,3,6,9-11,14-15H2,1-2H3
InChIKeyHNONKTOKHWBEDA-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.09
Rot. Bonds6

About 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 132765130) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID132765130
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCc1ccc(OCC2(O)CCCN(C(=O)CCc3cnn(C)c3)C2)cc1
InChIInChI=1S/C20H27N3O3/c1-16-4-7-18(8-5-16)26-15-20(25)10-3-11-23(14-20)19(24)9-6-17-12-21-22(2)13-17/h4-5,7-8,12-13,25H,3,6,9-11,14-15H2,1-2H3
InChIKeyHNONKTOKHWBEDA-UHFFFAOYSA-N
XLogP2.09
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 132764596
1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 132764594
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 155991731
2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110079431
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 125025371
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-methoxypropan-1-one
CID 155990558
2-(4-methylphenoxy)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 47045575
1-[3-[(3,4-dimethylphenoxy)methyl]-3-hydroxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 155991595
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 110079760
N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
CID 124993954
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 155991746

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 132765130) is 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is Cc1ccc(OCC2(O)CCCN(C(=O)CCc3cnn(C)c3)C2)cc1.
What is the InChIKey of 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is HNONKTOKHWBEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-16-4-7-18(8-5-16)26-15-20(25)10-3-11-23(14-20)19(24)9-6-17-12-21-22(2)13-17/h4-5,7-8,12-13,25H,3,6,9-11,14-15H2,1-2H3.
What are the key properties of 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 357.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 132765130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).