[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C23H18Cl2N2O4S — CID 26859964

IUPAC[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1
InChIInChI=1S/C23H18Cl2N2O4S/c1-32-16-8-9-18(25)17(11-16)23(29)31-13-22(28)27-20(21-3-2-10-30-21)12-19(26-27)14-4-6-15(24)7-5-14/h2-11,20H,12-13H2,1H3/t20-/m1/s1
InChIKeyGEENWTBPTURPBB-HXUWFJFHSA-N
MW489.38 g/mol
LogP5.84
Rot. Bonds6

About [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 26859964) has the molecular formula C23H18Cl2N2O4S and a molecular weight of 489.38 g/mol. Its IUPAC name is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID26859964
Molecular FormulaC23H18Cl2N2O4S
Molecular Weight489.38 g/mol
Exact Mass488.04
IUPAC Name[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1
InChIInChI=1S/C23H18Cl2N2O4S/c1-32-16-8-9-18(25)17(11-16)23(29)31-13-22(28)27-20(21-3-2-10-30-21)12-19(26-27)14-4-6-15(24)7-5-14/h2-11,20H,12-13H2,1H3/t20-/m1/s1
InChIKeyGEENWTBPTURPBB-HXUWFJFHSA-N
XLogP5.84
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 3902467
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 41124222
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methoxybenzoate
CID 16540321
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-amino-3-methylsulfanylbenzoate
CID 40798203
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 25378466
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 41169406
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510900
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 16524163
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 18273285
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 40950158
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 98415281
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 4273295

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 26859964) is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1.
What is the InChIKey of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is GEENWTBPTURPBB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4S/c1-32-16-8-9-18(25)17(11-16)23(29)31-13-22(28)27-20(21-3-2-10-30-21)12-19(26-27)14-4-6-15(24)7-5-14/h2-11,20H,12-13H2,1H3/t20-/m1/s1.
What are the key properties of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 489.38 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 26859964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).