(5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C21H25F3N4OS — CID 171613795

IUPAC(5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCSN1CCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H25F3N4OS/c1-2-30-28-12-9-18-16(13-28)19(26-25-18)20(29)27-10-7-14(8-11-27)15-5-3-4-6-17(15)21(22,23)24/h3-6,14H,2,7-13H2,1H3,(H,25,26)
InChIKeyJUAHGPBGQPAEMB-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.47
Rot. Bonds4

About (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 171613795) has the molecular formula C21H25F3N4OS and a molecular weight of 438.52 g/mol. Its IUPAC name is (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID171613795
Molecular FormulaC21H25F3N4OS
Molecular Weight438.52 g/mol
Exact Mass438.17
IUPAC Name(5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCCSN1CCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C21H25F3N4OS/c1-2-30-28-12-9-18-16(13-28)19(26-25-18)20(29)27-10-7-14(8-11-27)15-5-3-4-6-17(15)21(22,23)24/h3-6,14H,2,7-13H2,1H3,(H,25,26)
InChIKeyJUAHGPBGQPAEMB-UHFFFAOYSA-N
XLogP4.47
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613793
(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268144
(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159729524
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone
CID 86268340
3,3,3-trifluoro-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]propan-1-one
CID 86267511
[5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268750
(5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86270342
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 135191281
3-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]butan-1-one
CID 137455812
2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one
CID 138678097
1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456363
5-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-6-one
CID 142498956

Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 171613795) is (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CCSN1CCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is JUAHGPBGQPAEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4OS/c1-2-30-28-12-9-18-16(13-28)19(26-25-18)20(29)27-10-7-14(8-11-27)15-5-3-4-6-17(15)21(22,23)24/h3-6,14H,2,7-13H2,1H3,(H,25,26).
What are the key properties of (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 438.52 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 171613795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).