1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C22H16FN5O2S2 — CID 18586772

IUPAC1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)o1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H16FN5O2S2/c23-16-7-5-14(6-8-16)18-11-17(19-4-2-10-31-19)27-28(18)20(29)13-32-22-26-25-21(30-22)15-3-1-9-24-12-15/h1-10,12,18H,11,13H2
InChIKeyYTPZVOXULKZMNM-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.80
Rot. Bonds6

About 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 18586772) has the molecular formula C22H16FN5O2S2 and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID18586772
Molecular FormulaC22H16FN5O2S2
Molecular Weight465.54 g/mol
Exact Mass465.07
IUPAC Name1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccnc2)o1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H16FN5O2S2/c23-16-7-5-14(6-8-16)18-11-17(19-4-2-10-31-19)27-28(18)20(29)13-32-22-26-25-21(30-22)15-3-1-9-24-12-15/h1-10,12,18H,11,13H2
InChIKeyYTPZVOXULKZMNM-UHFFFAOYSA-N
XLogP4.80
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 18586772) is 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2cccnc2)o1)N1N=C(c2cccs2)CC1c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is YTPZVOXULKZMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2S2/c23-16-7-5-14(6-8-16)18-11-17(19-4-2-10-31-19)27-28(18)20(29)13-32-22-26-25-21(30-22)15-3-1-9-24-12-15/h1-10,12,18H,11,13H2.
What are the key properties of 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 465.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 18586772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).