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

C21H20FN3OS — CID 141269901

IUPAC(4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H](c2cc(Sc3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H20FN3OS/c22-17-10-8-15(9-11-17)21(26)25-12-4-5-16(14-25)19-13-20(24-23-19)27-18-6-2-1-3-7-18/h1-3,6-11,13,16H,4-5,12,14H2,(H,23,24)/t16-/m0/s1
InChIKeyJZDOUTQXGLXCQZ-INIZCTEOSA-N
MW381.48 g/mol
LogP4.72
Rot. Bonds4

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

(4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 141269901) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is (4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID141269901
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name(4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCC[C@H](c2cc(Sc3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H20FN3OS/c22-17-10-8-15(9-11-17)21(26)25-12-4-5-16(14-25)19-13-20(24-23-19)27-18-6-2-1-3-7-18/h1-3,6-11,13,16H,4-5,12,14H2,(H,23,24)/t16-/m0/s1
InChIKeyJZDOUTQXGLXCQZ-INIZCTEOSA-N
XLogP4.72
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 141260766
(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 141288565
(4-fluorophenyl)-[(3R)-3-[3-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95840496
5-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]-N-phenyl-1H-pyrazole-3-carboxamide
CID 110265042
(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 141288566
[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95107364
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 53185294
(4-fluorophenyl)-[3-(1-phenylimidazol-4-yl)piperidin-1-yl]methanone
CID 174501896
(4-fluorophenyl)-[3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 110249296
[(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 141269924
[3-(5-chloro-1H-indol-2-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 113088826

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 141269901) is (4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCC[C@H](c2cc(Sc3ccccc3)n[nH]2)C1.
What is the InChIKey of (4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is JZDOUTQXGLXCQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-17-10-8-15(9-11-17)21(26)25-12-4-5-16(14-25)19-13-20(24-23-19)27-18-6-2-1-3-7-18/h1-3,6-11,13,16H,4-5,12,14H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 141269901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).