[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone

C17H20FN3O2 — CID 95584023

IUPAC[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESCCO[C@H]1CCCN(C(=O)c2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3O2/c1-2-23-14-4-3-9-21(11-14)17(22)15-10-19-20-16(15)12-5-7-13(18)8-6-12/h5-8,10,14H,2-4,9,11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyVJMNKLMVQKKMRB-AWEZNQCLSA-N
MW317.36 g/mol
LogP2.86
Rot. Bonds4

About [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone

[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 95584023) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
PubChem CID95584023
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESCCO[C@H]1CCCN(C(=O)c2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3O2/c1-2-23-14-4-3-9-21(11-14)17(22)15-10-19-20-16(15)12-5-7-13(18)8-6-12/h5-8,10,14H,2-4,9,11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyVJMNKLMVQKKMRB-AWEZNQCLSA-N
XLogP2.86
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]piperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 163339001
N-[[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51964813
(2-amino-5-fluorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 54985459
(3-ethoxypiperidin-1-yl)-(2-methylphenyl)methanone
CID 42656402
(2,3-difluorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 62662335
(4-aminopiperidin-1-yl)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119376653
(3-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone;hydrochloride
CID 119378470
[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489278
(3-ethoxypiperidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 103940151
(3-ethoxypiperidin-1-yl)-(2-fluoro-5-methylphenyl)methanone
CID 55083098
(1-acetylpyrrolidin-3-yl) 5-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 86794844
[(3R)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 95221550

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone (CID 95584023) is [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone is CCO[C@H]1CCCN(C(=O)c2cn[nH]c2-c2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is VJMNKLMVQKKMRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-2-23-14-4-3-9-21(11-14)17(22)15-10-19-20-16(15)12-5-7-13(18)8-6-12/h5-8,10,14H,2-4,9,11H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone?
[(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 317.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethoxypiperidin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 95584023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).