1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C20H19N5O2S — CID 4880723

IUPAC1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C20H19N5O2S/c1-27-16-9-7-15(8-10-16)18-11-17(14-5-3-2-4-6-14)24-25(18)19(26)12-28-20-21-13-22-23-20/h2-10,13,18H,11-12H2,1H3,(H,21,22,23)
InChIKeyXNJPDHXADLBUIW-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.28
Rot. Bonds6

About 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 4880723) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID4880723
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C20H19N5O2S/c1-27-16-9-7-15(8-10-16)18-11-17(14-5-3-2-4-6-14)24-25(18)19(26)12-28-20-21-13-22-23-20/h2-10,13,18H,11-12H2,1H3,(H,21,22,23)
InChIKeyXNJPDHXADLBUIW-UHFFFAOYSA-N
XLogP3.28
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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CID 16189673
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 4880723) is 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is XNJPDHXADLBUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-27-16-9-7-15(8-10-16)18-11-17(14-5-3-2-4-6-14)24-25(18)19(26)12-28-20-21-13-22-23-20/h2-10,13,18H,11-12H2,1H3,(H,21,22,23).
What are the key properties of 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 393.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 4880723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).