3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

C21H30N4O2 — CID 126434306

IUPAC3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CCC[C@H](c3ccn(CCO)n3)C2)cc1
InChIInChI=1S/C21H30N4O2/c1-23(2)19-8-5-17(6-9-19)7-10-21(27)24-12-3-4-18(16-24)20-11-13-25(22-20)14-15-26/h5-6,8-9,11,13,18,26H,3-4,7,10,12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyZXSYTBUVLQGKOD-SFHVURJKSA-N
MW370.50 g/mol
LogP2.28
Rot. Bonds7

About 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 126434306) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID126434306
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CCC[C@H](c3ccn(CCO)n3)C2)cc1
InChIInChI=1S/C21H30N4O2/c1-23(2)19-8-5-17(6-9-19)7-10-21(27)24-12-3-4-18(16-24)20-11-13-25(22-20)14-15-26/h5-6,8-9,11,13,18,26H,3-4,7,10,12,14-16H2,1-2H3/t18-/m0/s1
InChIKeyZXSYTBUVLQGKOD-SFHVURJKSA-N
XLogP2.28
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 126443917
(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 126440405
1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
CID 72903798
1-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 119064677
2-[2-[(3S)-1-[3-[4-(dimethylamino)phenyl]propanoyl]piperidin-3-yl]imidazol-1-yl]acetamide
CID 97276868
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370948
4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126443440
2-(2,4-difluorophenyl)-1-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 119074556
[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 119061089
[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 126427954
N-[2-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 126434627
3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43416045

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 126434306) is 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is CN(C)c1ccc(CCC(=O)N2CCC[C@H](c3ccn(CCO)n3)C2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is ZXSYTBUVLQGKOD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-23(2)19-8-5-17(6-9-19)7-10-21(27)24-12-3-4-18(16-24)20-11-13-25(22-20)14-15-26/h5-6,8-9,11,13,18,26H,3-4,7,10,12,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 370.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 126434306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).