3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one

C14H23ClN4O2 — CID 95712905

IUPAC3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
SMILESCN(C)C[C@@]1(O)CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C14H23ClN4O2/c1-17(2)10-14(21)5-3-6-18(11-14)13(20)4-7-19-9-12(15)8-16-19/h8-9,21H,3-7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyZDKBNUHVUSAQBG-AWEZNQCLSA-N
MW314.82 g/mol
LogP0.84
Rot. Bonds5

About 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 95712905) has the molecular formula C14H23ClN4O2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
PubChem CID95712905
Molecular FormulaC14H23ClN4O2
Molecular Weight314.82 g/mol
Exact Mass314.15
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
SMILESCN(C)C[C@@]1(O)CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C14H23ClN4O2/c1-17(2)10-14(21)5-3-6-18(11-14)13(20)4-7-19-9-12(15)8-16-19/h8-9,21H,3-7,10-11H2,1-2H3/t14-/m0/s1
InChIKeyZDKBNUHVUSAQBG-AWEZNQCLSA-N
XLogP0.84
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
CID 56886673
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
CID 97147113
8-[3-(4-chloropyrazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70764812
2-(3,4-dichlorophenyl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 56911883
3-(4-chloropyrazol-1-yl)-1-[3-hydroxy-3-(1H-pyrazol-5-ylmethyl)azetidin-1-yl]propan-1-one
CID 167881017
7-[3-(4-chloropyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70770814
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]ethanone
CID 95719356
1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354851
1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154740805
3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one
CID 70715350
N-[(3-chlorophenyl)methyl]-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
CID 119061187
(6-chloroimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]methanone
CID 95726120

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one (CID 95712905) is 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one is CN(C)C[C@@]1(O)CCCN(C(=O)CCn2cc(Cl)cn2)C1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is ZDKBNUHVUSAQBG-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23ClN4O2/c1-17(2)10-14(21)5-3-6-18(11-14)13(20)4-7-19-9-12(15)8-16-19/h8-9,21H,3-7,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 314.82 g/mol, XLogP of 0.84, 5 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-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 95712905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).