ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate

C21H20BrFN2O3S — CID 92650602

IUPACethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20BrFN2O3S/c1-2-28-21(27)13-29-12-20(26)25-19(15-5-9-17(23)10-6-15)11-18(24-25)14-3-7-16(22)8-4-14/h3-10,19H,2,11-13H2,1H3/t19-/m1/s1
InChIKeyXDQYYFMCABZAJF-LJQANCHMSA-N
MW479.37 g/mol
LogP4.56
Rot. Bonds7

About ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate (PubChem CID 92650602) has the molecular formula C21H20BrFN2O3S and a molecular weight of 479.37 g/mol. Its IUPAC name is ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
PubChem CID92650602
Molecular FormulaC21H20BrFN2O3S
Molecular Weight479.37 g/mol
Exact Mass478.04
IUPAC Nameethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H20BrFN2O3S/c1-2-28-21(27)13-29-12-20(26)25-19(15-5-9-17(23)10-6-15)11-18(24-25)14-3-7-16(22)8-4-14/h3-10,19H,2,11-13H2,1H3/t19-/m1/s1
InChIKeyXDQYYFMCABZAJF-LJQANCHMSA-N
XLogP4.56
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072420
2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072432
2-benzylsulfanyl-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072497
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205
ethyl 2-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 8604632
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
1-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46029935
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93226812
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601
ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate (CID 92650602) is ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
The InChIKey is XDQYYFMCABZAJF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20BrFN2O3S/c1-2-28-21(27)13-29-12-20(26)25-19(15-5-9-17(23)10-6-15)11-18(24-25)14-3-7-16(22)8-4-14/h3-10,19H,2,11-13H2,1H3/t19-/m1/s1.
What are the key properties of ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate has a molecular weight of 479.37 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 92650602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).