1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone

C19H21F2N3O2 — CID 25285737

IUPAC1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)[nH]n1
InChIInChI=1S/C19H21F2N3O2/c1-12(25)17-10-18(23-22-17)19(26)24-8-2-3-13(11-24)4-5-14-6-7-15(20)9-16(14)21/h6-7,9-10,13H,2-5,8,11H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyHFMDZCBJGVZHGT-CYBMUJFWSA-N
MW361.39 g/mol
LogP3.38
Rot. Bonds5

About 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone

1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone (PubChem CID 25285737) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
PubChem CID25285737
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Name1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)[nH]n1
InChIInChI=1S/C19H21F2N3O2/c1-12(25)17-10-18(23-22-17)19(26)24-8-2-3-13(11-24)4-5-14-6-7-15(20)9-16(14)21/h6-7,9-10,13H,2-5,8,11H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyHFMDZCBJGVZHGT-CYBMUJFWSA-N
XLogP3.38
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 56877097
1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 26396263
1-[5-[3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 45220879
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 26402578
1-[5-[3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 45208957
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95553293
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95525051
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone (CID 25285737) is 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3F)C2)[nH]n1.
What is the InChIKey of 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone?
The InChIKey is HFMDZCBJGVZHGT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-12(25)17-10-18(23-22-17)19(26)24-8-2-3-13(11-24)4-5-14-6-7-15(20)9-16(14)21/h6-7,9-10,13H,2-5,8,11H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone?
1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone has a molecular weight of 361.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 25285737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).