1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

C22H21N5O5S — CID 24598489

IUPAC1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)c1=O
InChIInChI=1S/C22H21N5O5S/c1-3-9-24-20(29)25(10-4-2)22(31)26(21(24)30)14-19(28)27-16(17-7-5-11-32-17)13-15(23-27)18-8-6-12-33-18/h3-8,11-12,16H,1-2,9-10,13-14H2
InChIKeyARKSSCBARKALAJ-UHFFFAOYSA-N
MW467.51 g/mol
LogP1.58
Rot. Bonds8

About 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione

1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 24598489) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID24598489
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)c1=O
InChIInChI=1S/C22H21N5O5S/c1-3-9-24-20(29)25(10-4-2)22(31)26(21(24)30)14-19(28)27-16(17-7-5-11-32-17)13-15(23-27)18-8-6-12-33-18/h3-8,11-12,16H,1-2,9-10,13-14H2
InChIKeyARKSSCBARKALAJ-UHFFFAOYSA-N
XLogP1.58
TPSA111.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione with MolForge

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Related Compounds

2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone
CID 42089026
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42988300
3-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 40803862
3-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 42004658
1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41256180
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 167748812
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 55315409
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16557791
2-(2-fluorophenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16520332
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826191
N-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129270

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione (CID 24598489) is 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)c1=O.
What is the InChIKey of 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ARKSSCBARKALAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-3-9-24-20(29)25(10-4-2)22(31)26(21(24)30)14-19(28)27-16(17-7-5-11-32-17)13-15(23-27)18-8-6-12-33-18/h3-8,11-12,16H,1-2,9-10,13-14H2.
What are the key properties of 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione?
1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 467.51 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 24598489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).