3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one

C15H24ClN3O3 — CID 97147113

IUPAC3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
SMILESCOCC[C@@]1(CO)CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C15H24ClN3O3/c1-22-8-5-15(12-20)4-2-6-18(11-15)14(21)3-7-19-10-13(16)9-17-19/h9-10,20H,2-8,11-12H2,1H3/t15-/m0/s1
InChIKeyNXQHEUVCCDQKOX-HNNXBMFYSA-N
MW329.83 g/mol
LogP1.56
Rot. Bonds7

About 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one (PubChem CID 97147113) has the molecular formula C15H24ClN3O3 and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
PubChem CID97147113
Molecular FormulaC15H24ClN3O3
Molecular Weight329.83 g/mol
Exact Mass329.15
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
SMILESCOCC[C@@]1(CO)CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C15H24ClN3O3/c1-22-8-5-15(12-20)4-2-6-18(11-15)14(21)3-7-19-10-13(16)9-17-19/h9-10,20H,2-8,11-12H2,1H3/t15-/m0/s1
InChIKeyNXQHEUVCCDQKOX-HNNXBMFYSA-N
XLogP1.56
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 72854038
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
CID 95712905
1-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 97153059
3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97132495
1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154740805
1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 97141785
8-[3-(4-chloropyrazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70764812
(3R)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carboxamide
CID 97151417
N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
CID 56886673
[2-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl]urea
CID 97136708
1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97117000
(3S)-N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carboxamide
CID 97132051

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one (CID 97147113) is 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one is COCC[C@@]1(CO)CCCN(C(=O)CCn2cc(Cl)cn2)C1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
The InChIKey is NXQHEUVCCDQKOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H24ClN3O3/c1-22-8-5-15(12-20)4-2-6-18(11-15)14(21)3-7-19-10-13(16)9-17-19/h9-10,20H,2-8,11-12H2,1H3/t15-/m0/s1.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one has a molecular weight of 329.83 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97147113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).