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

C23H19N5O2S2 — CID 18584192

IUPAC1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C23H19N5O2S2/c1-15-4-6-16(7-5-15)19-13-18(20-3-2-12-31-20)27-28(19)21(29)14-32-23-26-25-22(30-23)17-8-10-24-11-9-17/h2-12,19H,13-14H2,1H3
InChIKeyKPXDNMQISXOECR-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.97
Rot. Bonds6

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

1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 18584192) has the molecular formula C23H19N5O2S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID18584192
Molecular FormulaC23H19N5O2S2
Molecular Weight461.57 g/mol
Exact Mass461.10
IUPAC Name1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C23H19N5O2S2/c1-15-4-6-16(7-5-15)19-13-18(20-3-2-12-31-20)27-28(19)21(29)14-32-23-26-25-22(30-23)17-8-10-24-11-9-17/h2-12,19H,13-14H2,1H3
InChIKeyKPXDNMQISXOECR-UHFFFAOYSA-N
XLogP4.97
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 18584192) is 1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is KPXDNMQISXOECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S2/c1-15-4-6-16(7-5-15)19-13-18(20-3-2-12-31-20)27-28(19)21(29)14-32-23-26-25-22(30-23)17-8-10-24-11-9-17/h2-12,19H,13-14H2,1H3.
What are the key properties of 1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 461.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 18584192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).