1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone

C19H21F2N3O2 — CID 26396263

IUPAC1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCC[C@@H](CCc3c(F)cccc3F)C2)[nH]n1
InChIInChI=1S/C19H21F2N3O2/c1-12(25)17-10-18(23-22-17)19(26)24-9-3-4-13(11-24)7-8-14-15(20)5-2-6-16(14)21/h2,5-6,10,13H,3-4,7-9,11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyJPXYTEVHCWVJLB-ZDUSSCGKSA-N
MW361.39 g/mol
LogP3.38
Rot. Bonds5

About 1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone

1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone (PubChem CID 26396263) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
PubChem CID26396263
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Name1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCC[C@@H](CCc3c(F)cccc3F)C2)[nH]n1
InChIInChI=1S/C19H21F2N3O2/c1-12(25)17-10-18(23-22-17)19(26)24-9-3-4-13(11-24)7-8-14-15(20)5-2-6-16(14)21/h2,5-6,10,13H,3-4,7-9,11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyJPXYTEVHCWVJLB-ZDUSSCGKSA-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-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 25285737
1-[5-[3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 45220879
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56919166
1-[5-[3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 45208957
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 42558084
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42395196
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 25299156
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 56872892
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 26318399
3-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95559981
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45237227

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone (CID 26396263) is 1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone is CC(=O)c1cc(C(=O)N2CCC[C@@H](CCc3c(F)cccc3F)C2)[nH]n1.
What is the InChIKey of 1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone?
The InChIKey is JPXYTEVHCWVJLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-12(25)17-10-18(23-22-17)19(26)24-9-3-4-13(11-24)7-8-14-15(20)5-2-6-16(14)21/h2,5-6,10,13H,3-4,7-9,11H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 1-[5-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone?
1-[5-[(3R)-3-[2-(2,6-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-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 26396263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).