[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone

C21H22ClN3O2S — CID 45185678

IUPAC[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccsc2)n[nH]1)N1CCCC(CO)(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H22ClN3O2S/c22-17-4-1-3-15(9-17)11-21(14-26)6-2-7-25(13-21)20(27)19-10-18(23-24-19)16-5-8-28-12-16/h1,3-5,8-10,12,26H,2,6-7,11,13-14H2,(H,23,24)
InChIKeyNLFGBMFWRYMTSB-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.25
Rot. Bonds5

About [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone

[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (PubChem CID 45185678) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
PubChem CID45185678
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccsc2)n[nH]1)N1CCCC(CO)(Cc2cccc(Cl)c2)C1
InChIInChI=1S/C21H22ClN3O2S/c22-17-4-1-3-15(9-17)11-21(14-26)6-2-7-25(13-21)20(27)19-10-18(23-24-19)16-5-8-28-12-16/h1,3-5,8-10,12,26H,2,6-7,11,13-14H2,(H,23,24)
InChIKeyNLFGBMFWRYMTSB-UHFFFAOYSA-N
XLogP4.25
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 25369962
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 56702900
(6S)-2-(2-methoxyethyl)-8-(3-thiophen-3-yl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97280661
[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone
CID 136917830
azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 46920429
[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 42595878
[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol
CID 42302579
[(3S)-3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95202361
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514998
1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42147098
[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 45180792
[(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol
CID 25458139

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone (CID 45185678) is [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2ccsc2)n[nH]1)N1CCCC(CO)(Cc2cccc(Cl)c2)C1.
What is the InChIKey of [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is NLFGBMFWRYMTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c22-17-4-1-3-15(9-17)11-21(14-26)6-2-7-25(13-21)20(27)19-10-18(23-24-19)16-5-8-28-12-16/h1,3-5,8-10,12,26H,2,6-7,11,13-14H2,(H,23,24).
What are the key properties of [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone?
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 415.95 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 45185678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).