1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone

C22H23N3O3S — CID 55362580

IUPAC1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1ccc(CN(C)CC(=O)N2N=C(c3ccco3)CC2c2cccs2)cc1
InChIInChI=1S/C22H23N3O3S/c1-24(14-16-7-9-17(27-2)10-8-16)15-22(26)25-19(21-6-4-12-29-21)13-18(23-25)20-5-3-11-28-20/h3-12,19H,13-15H2,1-2H3
InChIKeyKYEVFBORBVZCLS-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.16
Rot. Bonds7

About 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone

1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone (PubChem CID 55362580) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
PubChem CID55362580
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1ccc(CN(C)CC(=O)N2N=C(c3ccco3)CC2c2cccs2)cc1
InChIInChI=1S/C22H23N3O3S/c1-24(14-16-7-9-17(27-2)10-8-16)15-22(26)25-19(21-6-4-12-29-21)13-18(23-25)20-5-3-11-28-20/h3-12,19H,13-15H2,1-2H3
InChIKeyKYEVFBORBVZCLS-UHFFFAOYSA-N
XLogP4.16
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl(propan-2-yl)amino]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46677516
2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 52534764
2-[furan-2-ylmethyl-[(4-hydroxyphenyl)methyl]amino]-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 51135829
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 51171797
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 9324733
2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 4961662
1-[(3R)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 37081385
2-[(3-fluorophenyl)methyl-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8908947
methyl 2-[[2-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]acetate
CID 97204268
2-(2,6-dimethylanilino)-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 119032207
2-(4-chlorophenyl)sulfanyl-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 46805616
1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone
CID 39744906

Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone (CID 55362580) is 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone is COc1ccc(CN(C)CC(=O)N2N=C(c3ccco3)CC2c2cccs2)cc1.
What is the InChIKey of 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
The InChIKey is KYEVFBORBVZCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-24(14-16-7-9-17(27-2)10-8-16)15-22(26)25-19(21-6-4-12-29-21)13-18(23-25)20-5-3-11-28-20/h3-12,19H,13-15H2,1-2H3.
What are the key properties of 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone has a molecular weight of 409.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 55362580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).