2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C20H27N3O5S — CID 97262566

IUPAC2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOC(CN(CCCO)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)OC
InChIInChI=1S/C20H27N3O5S/c1-26-20(27-2)14-22(8-5-9-24)13-19(25)23-16(17-6-3-10-28-17)12-15(21-23)18-7-4-11-29-18/h3-4,6-7,10-11,16,20,24H,5,8-9,12-14H2,1-2H3/t16-/m1/s1
InChIKeyRRDDILMJZQDYRJ-MRXNPFEDSA-N
MW421.52 g/mol
LogP2.32
Rot. Bonds11

About 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 97262566) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID97262566
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOC(CN(CCCO)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)OC
InChIInChI=1S/C20H27N3O5S/c1-26-20(27-2)14-22(8-5-9-24)13-19(25)23-16(17-6-3-10-28-17)12-15(21-23)18-7-4-11-29-18/h3-4,6-7,10-11,16,20,24H,5,8-9,12-14H2,1-2H3/t16-/m1/s1
InChIKeyRRDDILMJZQDYRJ-MRXNPFEDSA-N
XLogP2.32
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetate
CID 47825233
2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 55568706
N-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129270
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone
CID 55354658
2-[[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826679
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
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
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 86825174
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 167748812

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 97262566) is 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COC(CN(CCCO)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1)OC.
What is the InChIKey of 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RRDDILMJZQDYRJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-26-20(27-2)14-22(8-5-9-24)13-19(25)23-16(17-6-3-10-28-17)12-15(21-23)18-7-4-11-29-18/h3-4,6-7,10-11,16,20,24H,5,8-9,12-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 421.52 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 97262566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).