[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate

C20H20N4O4S — CID 55449611

IUPAC[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1cc(C)n(CC(=O)OCC(=O)N2N=C(c3cccs3)CC2c2ccco2)n1
InChIInChI=1S/C20H20N4O4S/c1-13-9-14(2)23(21-13)11-20(26)28-12-19(25)24-16(17-5-3-7-27-17)10-15(22-24)18-6-4-8-29-18/h3-9,16H,10-12H2,1-2H3
InChIKeyGZIMITKHBAOPCE-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.08
Rot. Bonds6

About [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate

[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 55449611) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
PubChem CID55449611
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1cc(C)n(CC(=O)OCC(=O)N2N=C(c3cccs3)CC2c2ccco2)n1
InChIInChI=1S/C20H20N4O4S/c1-13-9-14(2)23(21-13)11-20(26)28-12-19(25)24-16(17-5-3-7-27-17)10-15(22-24)18-6-4-8-29-18/h3-9,16H,10-12H2,1-2H3
InChIKeyGZIMITKHBAOPCE-UHFFFAOYSA-N
XLogP3.08
TPSA89.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524466
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55488798
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 55375366
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 55317113
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 16523440
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528257
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 16505273
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508982
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 16529481
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 55315409
2-(2-chloro-3-methylphenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 166392301

Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate (CID 55449611) is [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate is Cc1cc(C)n(CC(=O)OCC(=O)N2N=C(c3cccs3)CC2c2ccco2)n1.
What is the InChIKey of [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is GZIMITKHBAOPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-13-9-14(2)23(21-13)11-20(26)28-12-19(25)24-16(17-5-3-7-27-17)10-15(22-24)18-6-4-8-29-18/h3-9,16H,10-12H2,1-2H3.
What are the key properties of [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate?
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 412.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 55449611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).