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

C23H20N6O3S — CID 11841096

IUPAC1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)N2N=C(c3ccco3)CC2c2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C23H20N6O3S/c1-2-11-28-22(16-7-9-24-10-8-16)25-26-23(28)33-15-21(30)29-18(20-6-4-13-32-20)14-17(27-29)19-5-3-12-31-19/h2-10,12-13,18H,1,11,14-15H2
InChIKeyQJUAXOYNEOZHPE-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.18
Rot. Bonds8

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

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 11841096) has the molecular formula C23H20N6O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-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-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID11841096
Molecular FormulaC23H20N6O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC Name1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)N2N=C(c3ccco3)CC2c2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C23H20N6O3S/c1-2-11-28-22(16-7-9-24-10-8-16)25-26-23(28)33-15-21(30)29-18(20-6-4-13-32-20)14-17(27-29)19-5-3-12-31-19/h2-10,12-13,18H,1,11,14-15H2
InChIKeyQJUAXOYNEOZHPE-UHFFFAOYSA-N
XLogP4.18
TPSA102.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-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-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 11841096) is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-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-prop-2-enyl-5-pyridin-4-yl-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-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)N2N=C(c3ccco3)CC2c2ccco2)nnc1-c1ccncc1.
What is the InChIKey of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QJUAXOYNEOZHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S/c1-2-11-28-22(16-7-9-24-10-8-16)25-26-23(28)33-15-21(30)29-18(20-6-4-13-32-20)14-17(27-29)19-5-3-12-31-19/h2-10,12-13,18H,1,11,14-15H2.
What are the key properties of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 460.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 11841096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).