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

C22H23N3O3S — CID 55354658

IUPAC1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone
SMILESCN(CCOc1ccccc1)CC(=O)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C22H23N3O3S/c1-24(11-13-27-17-7-3-2-4-8-17)16-22(26)25-19(20-9-5-12-28-20)15-18(23-25)21-10-6-14-29-21/h2-10,12,14,19H,11,13,15-16H2,1H3
InChIKeyZCEDSHZXYBNRLH-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.03
Rot. Bonds8

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

1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone (PubChem CID 55354658) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone
PubChem CID55354658
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone
SMILESCN(CCOc1ccccc1)CC(=O)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C22H23N3O3S/c1-24(11-13-27-17-7-3-2-4-8-17)16-22(26)25-19(20-9-5-12-28-20)15-18(23-25)21-10-6-14-29-21/h2-10,12,14,19H,11,13,15-16H2,1H3
InChIKeyZCEDSHZXYBNRLH-UHFFFAOYSA-N
XLogP4.03
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone?
The IUPAC name of 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone (CID 55354658) is 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone?
The canonical SMILES for 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone is CN(CCOc1ccccc1)CC(=O)N1N=C(c2cccs2)CC1c1ccco1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone?
The InChIKey is ZCEDSHZXYBNRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-24(11-13-27-17-7-3-2-4-8-17)16-22(26)25-19(20-9-5-12-28-20)15-18(23-25)21-10-6-14-29-21/h2-10,12,14,19H,11,13,15-16H2,1H3.
What are the key properties of 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone?
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone has a molecular weight of 409.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone is sourced from PubChem (CID 55354658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).