(3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one

C16H22N4O — CID 95158097

IUPAC(3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
SMILESC[C@@H](CC(=O)N1CCC[C@@H](n2cccn2)C1)n1cccc1
InChIInChI=1S/C16H22N4O/c1-14(18-8-2-3-9-18)12-16(21)19-10-4-6-15(13-19)20-11-5-7-17-20/h2-3,5,7-9,11,14-15H,4,6,10,12-13H2,1H3/t14-,15+/m0/s1
InChIKeySPGJMRSGBPQYMO-LSDHHAIUSA-N
MW286.38 g/mol
LogP2.50
Rot. Bonds4

About (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one

(3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one (PubChem CID 95158097) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
PubChem CID95158097
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
SMILESC[C@@H](CC(=O)N1CCC[C@@H](n2cccn2)C1)n1cccc1
InChIInChI=1S/C16H22N4O/c1-14(18-8-2-3-9-18)12-16(21)19-10-4-6-15(13-19)20-11-5-7-17-20/h2-3,5,7-9,11,14-15H,4,6,10,12-13H2,1H3/t14-,15+/m0/s1
InChIKeySPGJMRSGBPQYMO-LSDHHAIUSA-N
XLogP2.50
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
CID 95336243
5,5-dimethyl-3-[2-oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]imidazolidine-2,4-dione
CID 56823353
2-(5-methylthiophen-2-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95273424
(2R)-2-(cyclopropylmethoxy)-1-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]propan-1-one
CID 95283084
(2R)-2-(cyclopropylmethoxy)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]propan-1-one
CID 95283086
(3S)-3-[2-oxo-2-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 95275178
2-(6-methyl-3-pyridinyl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95283301
1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95160540
(1-methylsulfonylcyclopentyl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95283281
3-[2-oxo-2-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 95281683
N-[1-[(3S)-3-pyrazol-1-ylpiperidine-1-carbonyl]cyclohexyl]acetamide
CID 95158661
[4-(pyrazol-1-ylmethyl)phenyl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95277241

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one?
The IUPAC name of (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one (CID 95158097) is (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one?
The canonical SMILES for (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one is C[C@@H](CC(=O)N1CCC[C@@H](n2cccn2)C1)n1cccc1.
What is the InChIKey of (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one?
The InChIKey is SPGJMRSGBPQYMO-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N4O/c1-14(18-8-2-3-9-18)12-16(21)19-10-4-6-15(13-19)20-11-5-7-17-20/h2-3,5,7-9,11,14-15H,4,6,10,12-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one?
(3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-3-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 95158097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).