1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione

C20H25N3O3 — CID 126443917

IUPAC1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@H](c2ccn(CCO)n2)C1)c1ccccc1
InChIInChI=1S/C20H25N3O3/c24-14-13-23-12-10-18(21-23)17-7-4-11-22(15-17)20(26)9-8-19(25)16-5-2-1-3-6-16/h1-3,5-6,10,12,17,24H,4,7-9,11,13-15H2/t17-/m0/s1
InChIKeyFLCYJORTURIVKL-KRWDZBQOSA-N
MW355.44 g/mol
LogP2.24
Rot. Bonds7

About 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione

1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 126443917) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID126443917
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@H](c2ccn(CCO)n2)C1)c1ccccc1
InChIInChI=1S/C20H25N3O3/c24-14-13-23-12-10-18(21-23)17-7-4-11-22(15-17)20(26)9-8-19(25)16-5-2-1-3-6-16/h1-3,5-6,10,12,17,24H,4,7-9,11,13-15H2/t17-/m0/s1
InChIKeyFLCYJORTURIVKL-KRWDZBQOSA-N
XLogP2.24
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 126434627
(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 126440405
3-[4-(dimethylamino)phenyl]-1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 126434306
1-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 119064677
[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 126426841
[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 119062968
4-[[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 126443440
1-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121021005
2-(2,4-difluorophenyl)-1-[3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]ethanone
CID 119074556
1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione
CID 97080910
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119073369
2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione (CID 126443917) is 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione is O=C(CCC(=O)N1CCC[C@H](c2ccn(CCO)n2)C1)c1ccccc1.
What is the InChIKey of 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is FLCYJORTURIVKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-14-13-23-12-10-18(21-23)17-7-4-11-22(15-17)20(26)9-8-19(25)16-5-2-1-3-6-16/h1-3,5-6,10,12,17,24H,4,7-9,11,13-15H2/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione?
1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 355.44 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 126443917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).