1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H18F3N3O2 — CID 95768722

IUPAC1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)9-21-7-4-12(20)19-6-1-2-10(8-19)11-3-5-17-18-11/h3,5,10H,1-2,4,6-9H2,(H,17,18)/t10-/m0/s1
InChIKeyQMIKAGZBTDNWSJ-JTQLQIEISA-N
MW305.30 g/mol
LogP2.08
Rot. Bonds5

About 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 95768722) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID95768722
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCC[C@H](c2ccn[nH]2)C1
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)9-21-7-4-12(20)19-6-1-2-10(8-19)11-3-5-17-18-11/h3,5,10H,1-2,4,6-9H2,(H,17,18)/t10-/m0/s1
InChIKeyQMIKAGZBTDNWSJ-JTQLQIEISA-N
XLogP2.08
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-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

3-(4-fluorophenoxy)-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 95768716
3-(propan-2-ylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 54873257
1-phenyl-4-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butane-1,4-dione
CID 97080910
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
2,2-difluoro-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 103514888
2-(2-methoxyethylamino)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 79281663
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]-3-pyridin-3-ylpropan-1-one
CID 125012670
3-(5-methylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 110259223
3-(1-methylpyrazol-4-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 131929330

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 95768722) is 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1CCC[C@H](c2ccn[nH]2)C1.
What is the InChIKey of 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is QMIKAGZBTDNWSJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18F3N3O2/c14-13(15,16)9-21-7-4-12(20)19-6-1-2-10(8-19)11-3-5-17-18-11/h3,5,10H,1-2,4,6-9H2,(H,17,18)/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 305.30 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 95768722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).