(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine

C16H20FN3O — CID 125016849

IUPAC(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
SMILESCOc1cc(CN2CCC[C@H](c3ccn[nH]3)C2)ccc1F
InChIInChI=1S/C16H20FN3O/c1-21-16-9-12(4-5-14(16)17)10-20-8-2-3-13(11-20)15-6-7-18-19-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyXDDBERPXRDVVKF-ZDUSSCGKSA-N
MW289.35 g/mol
LogP2.94
Rot. Bonds4

About (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine

(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine (PubChem CID 125016849) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
PubChem CID125016849
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
SMILESCOc1cc(CN2CCC[C@H](c3ccn[nH]3)C2)ccc1F
InChIInChI=1S/C16H20FN3O/c1-21-16-9-12(4-5-14(16)17)10-20-8-2-3-13(11-20)15-6-7-18-19-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyXDDBERPXRDVVKF-ZDUSSCGKSA-N
XLogP2.94
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 45200707
3,4-dimethoxy-2-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyridine
CID 122139214
(3R)-3-(1,4-dimethylimidazol-2-yl)-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidine
CID 125025540
(3S)-1-[(2,6-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 124568925
5-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95846034
6-[[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]quinoline
CID 124568885
(3S)-1-[2-(4-fluorophenyl)ethyl]-3-(1H-pyrazol-5-yl)piperidine
CID 95845269
1-[(2,3-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 127247399
(3R)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 26350738
2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
CID 45181117
1-[(2-methylpyrazol-3-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 134696298
5-(4-fluoro-3-methoxyphenyl)-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 137338812

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine?
The IUPAC name of (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine (CID 125016849) is (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine.
What is the SMILES notation for (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine?
The canonical SMILES for (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine is COc1cc(CN2CCC[C@H](c3ccn[nH]3)C2)ccc1F.
What is the InChIKey of (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine?
The InChIKey is XDDBERPXRDVVKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-21-16-9-12(4-5-14(16)17)10-20-8-2-3-13(11-20)15-6-7-18-19-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine?
(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine has a molecular weight of 289.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine is sourced from PubChem (CID 125016849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).