(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

C15H24ClN3O3 — CID 155504830

IUPAC(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2c(Cl)c(C)nn2C)CC[C@@H]1O
InChIInChI=1S/C15H24ClN3O3/c1-4-6-15(9-20)8-19(7-5-11(15)21)14(22)13-12(16)10(2)17-18(13)3/h11,20-21H,4-9H2,1-3H3/t11-,15-/m0/s1
InChIKeyXTAMDUCWOTZJKU-NHYWBVRUSA-N
MW329.83 g/mol
LogP1.37
Rot. Bonds4

About (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone

(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (PubChem CID 155504830) has the molecular formula C15H24ClN3O3 and a molecular weight of 329.83 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
PubChem CID155504830
Molecular FormulaC15H24ClN3O3
Molecular Weight329.83 g/mol
Exact Mass329.15
IUPAC Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
SMILESCCC[C@@]1(CO)CN(C(=O)c2c(Cl)c(C)nn2C)CC[C@@H]1O
InChIInChI=1S/C15H24ClN3O3/c1-4-6-15(9-20)8-19(7-5-11(15)21)14(22)13-12(16)10(2)17-18(13)3/h11,20-21H,4-9H2,1-3H3/t11-,15-/m0/s1
InChIKeyXTAMDUCWOTZJKU-NHYWBVRUSA-N
XLogP1.37
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-3-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155495563
(5-chloro-2-pyridinyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155507299
(2,6-dimethylpyrimidin-4-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155498555
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(4-methyl-2-morpholin-4-yl-1,3-thiazol-5-yl)methanone
CID 155494537
(3-fluoro-5-methylphenyl)-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone
CID 155499155
3-chloro-5-[(3R,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1H-pyridin-2-one
CID 134699659
3-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 155918250
4-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 155910949
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 119064301
1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 155492666
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-quinolin-3-ylmethanone
CID 155502249
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155505171

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone (CID 155504830) is (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is CCC[C@@]1(CO)CN(C(=O)c2c(Cl)c(C)nn2C)CC[C@@H]1O.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
The InChIKey is XTAMDUCWOTZJKU-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H24ClN3O3/c1-4-6-15(9-20)8-19(7-5-11(15)21)14(22)13-12(16)10(2)17-18(13)3/h11,20-21H,4-9H2,1-3H3/t11-,15-/m0/s1.
What are the key properties of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone?
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone has a molecular weight of 329.83 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]methanone is sourced from PubChem (CID 155504830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).