(2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one

C18H23N3O — CID 100830764

IUPAC(2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one
SMILESC[C@@H]1CCCN(C(=O)[C@H](C)n2cc(-c3ccccc3)cn2)C1
InChIInChI=1S/C18H23N3O/c1-14-7-6-10-20(12-14)18(22)15(2)21-13-17(11-19-21)16-8-4-3-5-9-16/h3-5,8-9,11,13-15H,6-7,10,12H2,1-2H3/t14-,15+/m1/s1
InChIKeyHAWKTFDGVQYECE-CABCVRRESA-N
MW297.40 g/mol
LogP3.37
Rot. Bonds3

About (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one

(2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one (PubChem CID 100830764) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one
PubChem CID100830764
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one
SMILESC[C@@H]1CCCN(C(=O)[C@H](C)n2cc(-c3ccccc3)cn2)C1
InChIInChI=1S/C18H23N3O/c1-14-7-6-10-20(12-14)18(22)15(2)21-13-17(11-19-21)16-8-4-3-5-9-16/h3-5,8-9,11,13-15H,6-7,10,12H2,1-2H3/t14-,15+/m1/s1
InChIKeyHAWKTFDGVQYECE-CABCVRRESA-N
XLogP3.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-methylpiperidine-1-carbonyl)pyrazol-1-yl]propanoic acid
CID 19622063
2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 110355924
1-[(3S)-3-methylpiperidin-1-yl]-2,2-diphenylethanone
CID 1292213
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
1-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622428
3-methyl-5-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]pyridazino[4,5-b]indol-4-one
CID 53043794
2-(benzimidazol-1-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 46430300
(3-methylpiperidin-1-yl)-(6-phenyl-3-pyridinyl)methanone
CID 110683661
(2S)-2-(4-phenylpyrazol-1-yl)-N-propylpropanamide
CID 100830723
(2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 35523203
(3-methylpiperidin-1-yl)-(6-phenylpyridazin-3-yl)methanone
CID 113200594
(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 39891762

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one (CID 100830764) is (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one is C[C@@H]1CCCN(C(=O)[C@H](C)n2cc(-c3ccccc3)cn2)C1.
What is the InChIKey of (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one?
The InChIKey is HAWKTFDGVQYECE-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3O/c1-14-7-6-10-20(12-14)18(22)15(2)21-13-17(11-19-21)16-8-4-3-5-9-16/h3-5,8-9,11,13-15H,6-7,10,12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one?
(2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one has a molecular weight of 297.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 100830764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).