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

C20H19N5O2S — CID 2466356

IUPAC1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc([C@H]2C=C(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/h2-11,13,18,24H,12H2,1H3,(H,21,22,23)/t18-/m1/s1
InChIKeyANVGFYUPQFGXSP-GOSISDBHSA-N
MW393.47 g/mol
LogP3.03
Rot. Bonds6

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

1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 2466356) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID2466356
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc([C@H]2C=C(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/h2-11,13,18,24H,12H2,1H3,(H,21,22,23)/t18-/m1/s1
InChIKeyANVGFYUPQFGXSP-GOSISDBHSA-N
XLogP3.03
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-fluorobenzoate
CID 2352034
1-(4-fluorophenyl)-6-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135487934
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2339594
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]ethanone
CID 2109575
ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2443402
4-[3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]benzoic acid
CID 50888067
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2644039
[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 2335520
[(3S)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 2335521
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290180
(2S)-N-(4-methoxyphenyl)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 41023427
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405159

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 2466356) is 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is COc1ccc([C@H]2C=C(c3ccccc3)NN2C(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is ANVGFYUPQFGXSP-GOSISDBHSA-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/h2-11,13,18,24H,12H2,1H3,(H,21,22,23)/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 393.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 2466356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).