1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C24H21ClN6O2S — CID 92830206

IUPAC1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C24H21ClN6O2S/c1-2-30-23(17-9-11-26-12-10-17)27-28-24(30)34-15-22(32)31-20(21-4-3-13-33-21)14-19(29-31)16-5-7-18(25)8-6-16/h3-13,20H,2,14-15H2,1H3/t20-/m0/s1
InChIKeyLKBXDPCGIXUQTJ-FQEVSTJZSA-N
MW492.99 g/mol
LogP5.08
Rot. Bonds7

About 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 92830206) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID92830206
Molecular FormulaC24H21ClN6O2S
Molecular Weight492.99 g/mol
Exact Mass492.11
IUPAC Name1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C24H21ClN6O2S/c1-2-30-23(17-9-11-26-12-10-17)27-28-24(30)34-15-22(32)31-20(21-4-3-13-33-21)14-19(29-31)16-5-7-18(25)8-6-16/h3-13,20H,2,14-15H2,1H3/t20-/m0/s1
InChIKeyLKBXDPCGIXUQTJ-FQEVSTJZSA-N
XLogP5.08
TPSA89.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40919604
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819267
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 3531835
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4823812
1-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40863484
ethyl 2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 98409829
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 8813845
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40846877
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 40846878
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41224798
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7845250
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41236157

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 92830206) is 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)nnc1-c1ccncc1.
What is the InChIKey of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LKBXDPCGIXUQTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c1-2-30-23(17-9-11-26-12-10-17)27-28-24(30)34-15-22(32)31-20(21-4-3-13-33-21)14-19(29-31)16-5-7-18(25)8-6-16/h3-13,20H,2,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 492.99 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 92830206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).