1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H21N5O3S — CID 46822660

IUPAC1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C21H21N5O3S/c27-19(12-30-21-23-22-20(13-5-6-13)25(21)14-7-8-14)26-16(18-4-2-10-29-18)11-15(24-26)17-3-1-9-28-17/h1-4,9-10,13-14,16H,5-8,11-12H2
InChIKeyHSUZOCNXDBBMEJ-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.15
Rot. Bonds7

About 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 46822660) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID46822660
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C21H21N5O3S/c27-19(12-30-21-23-22-20(13-5-6-13)25(21)14-7-8-14)26-16(18-4-2-10-29-18)11-15(24-26)17-3-1-9-28-17/h1-4,9-10,13-14,16H,5-8,11-12H2
InChIKeyHSUZOCNXDBBMEJ-UHFFFAOYSA-N
XLogP4.15
TPSA89.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41236157
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 55515923
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41183161
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 51318266
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40808472
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40919604
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 7664699
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318121
1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39907595
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 74656404

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 46822660) is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(C2CC2)n1C1CC1)N1N=C(c2ccco2)CC1c1ccco1.
What is the InChIKey of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is HSUZOCNXDBBMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c27-19(12-30-21-23-22-20(13-5-6-13)25(21)14-7-8-14)26-16(18-4-2-10-29-18)11-15(24-26)17-3-1-9-28-17/h1-4,9-10,13-14,16H,5-8,11-12H2.
What are the key properties of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 423.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 46822660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).