1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione

C18H21N3O2 — CID 97080910

IUPAC1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@@H](c2ccn[nH]2)C1)c1ccccc1
InChIInChI=1S/C18H21N3O2/c22-17(14-5-2-1-3-6-14)8-9-18(23)21-12-4-7-15(13-21)16-10-11-19-20-16/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H,19,20)/t15-/m1/s1
InChIKeyWFJLZCYECWNARF-OAHLLOKOSA-N
MW311.38 g/mol
LogP2.78
Rot. Bonds5

About 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione

1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 97080910) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID97080910
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC[C@@H](c2ccn[nH]2)C1)c1ccccc1
InChIInChI=1S/C18H21N3O2/c22-17(14-5-2-1-3-6-14)8-9-18(23)21-12-4-7-15(13-21)16-10-11-19-20-16/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H,19,20)/t15-/m1/s1
InChIKeyWFJLZCYECWNARF-OAHLLOKOSA-N
XLogP2.78
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

3-(propan-2-ylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 54873257
N-benzyl-3-(1H-pyrazol-5-yl)piperidine-1-carboxamide
CID 166186970
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 125012670
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
2-(2-phenylethoxy)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95768623
3-indazol-1-yl-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95829634
2,2-difluoro-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 103514888
3-imidazol-1-yl-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124966328
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]ethanone
CID 95761963
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 95768722
3-(5-methylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 110259223

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione (CID 97080910) is 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC[C@@H](c2ccn[nH]2)C1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is WFJLZCYECWNARF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17(14-5-2-1-3-6-14)8-9-18(23)21-12-4-7-15(13-21)16-10-11-19-20-16/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H,19,20)/t15-/m1/s1.
What are the key properties of 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione?
1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 311.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 97080910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).