1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

C16H27N3O3 — CID 155499716

IUPAC1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCCC[C@]1(CO)CCN(C(=O)CCCn2cccn2)C[C@@H]1O
InChIInChI=1S/C16H27N3O3/c1-2-6-16(13-20)7-11-18(12-14(16)21)15(22)5-3-9-19-10-4-8-17-19/h4,8,10,14,20-21H,2-3,5-7,9,11-13H2,1H3/t14-,16+/m0/s1
InChIKeyRGFKQJJVMHNBOP-GOEBONIOSA-N
MW309.41 g/mol
LogP1.04
Rot. Bonds7

About 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one

1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 155499716) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID155499716
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCCC[C@]1(CO)CCN(C(=O)CCCn2cccn2)C[C@@H]1O
InChIInChI=1S/C16H27N3O3/c1-2-6-16(13-20)7-11-18(12-14(16)21)15(22)5-3-9-19-10-4-8-17-19/h4,8,10,14,20-21H,2-3,5-7,9,11-13H2,1H3/t14-,16+/m0/s1
InChIKeyRGFKQJJVMHNBOP-GOEBONIOSA-N
XLogP1.04
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-2-(pyridin-3-ylamino)ethanone
CID 155919333
(3S)-3-methyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-3-carboxylic acid
CID 124755509
1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 164699921
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 95758850
4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid
CID 138808050
1-(4-propanoylpiperazin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 71934218
(3S)-3-phenyl-1-(4-pyrazol-1-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 125166682
(4aS,8aR)-4-methyl-6-(4-pyrazol-1-ylbutanoyl)-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135706
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyrazol-1-ylbutan-1-one;formic acid
CID 172912785
4-pyrazol-1-yl-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 135113601
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
CID 90494857
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-pyrazol-1-ylbutan-1-one
CID 118783903

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one (CID 155499716) is 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is CCC[C@]1(CO)CCN(C(=O)CCCn2cccn2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is RGFKQJJVMHNBOP-GOEBONIOSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-2-6-16(13-20)7-11-18(12-14(16)21)15(22)5-3-9-19-10-4-8-17-19/h4,8,10,14,20-21H,2-3,5-7,9,11-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one?
1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 309.41 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 155499716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).