[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C22H18ClN3O4S — CID 41124222

IUPAC[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C22H18ClN3O4S/c1-31-21-16(4-2-10-24-21)22(28)30-13-20(27)26-18(19-5-3-11-29-19)12-17(25-26)14-6-8-15(23)9-7-14/h2-11,18H,12-13H2,1H3/t18-/m0/s1
InChIKeyYEVPODLLAZKVOJ-SFHVURJKSA-N
MW455.92 g/mol
LogP4.58
Rot. Bonds6

About [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 41124222) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID41124222
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C22H18ClN3O4S/c1-31-21-16(4-2-10-24-21)22(28)30-13-20(27)26-18(19-5-3-11-29-19)12-17(25-26)14-6-8-15(23)9-7-14/h2-11,18H,12-13H2,1H3/t18-/m0/s1
InChIKeyYEVPODLLAZKVOJ-SFHVURJKSA-N
XLogP4.58
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42976006
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 26859964
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 3902467
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methoxybenzoate
CID 16540321
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 25378466
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510900
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 41169406
[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-(furan-2-carbonylamino)benzoate
CID 25388355
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 41124222) is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1.
What is the InChIKey of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is YEVPODLLAZKVOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-31-21-16(4-2-10-24-21)22(28)30-13-20(27)26-18(19-5-3-11-29-19)12-17(25-26)14-6-8-15(23)9-7-14/h2-11,18H,12-13H2,1H3/t18-/m0/s1.
What are the key properties of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 455.92 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 41124222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).