2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C26H25ClN2O4S — CID 41072437

IUPAC2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3ccc(Cl)cc3)[C@@H](c3cccc(OC)c3OC)C2)cc1
InChIInChI=1S/C26H25ClN2O4S/c1-31-19-11-7-17(8-12-19)22-15-23(21-5-4-6-24(32-2)26(21)33-3)29(28-22)25(30)16-34-20-13-9-18(27)10-14-20/h4-14,23H,15-16H2,1-3H3/t23-/m1/s1
InChIKeyJQNYGWBWVKWXFR-HSZRJFAPSA-N
MW497.02 g/mol
LogP5.84
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41072437) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41072437
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CSc3ccc(Cl)cc3)[C@@H](c3cccc(OC)c3OC)C2)cc1
InChIInChI=1S/C26H25ClN2O4S/c1-31-19-11-7-17(8-12-19)22-15-23(21-5-4-6-24(32-2)26(21)33-3)29(28-22)25(30)16-34-20-13-9-18(27)10-14-20/h4-14,23H,15-16H2,1-3H3/t23-/m1/s1
InChIKeyJQNYGWBWVKWXFR-HSZRJFAPSA-N
XLogP5.84
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 4068395
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
2-benzylsulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3698274
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 27443196
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 4594755
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 98141870
N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4983295
N-[[4-benzyl-5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 99656204
N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3318896
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3459079
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 98141874

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41072437) is 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CSc3ccc(Cl)cc3)[C@@H](c3cccc(OC)c3OC)C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is JQNYGWBWVKWXFR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-31-19-11-7-17(8-12-19)22-15-23(21-5-4-6-24(32-2)26(21)33-3)29(28-22)25(30)16-34-20-13-9-18(27)10-14-20/h4-14,23H,15-16H2,1-3H3/t23-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 497.02 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41072437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).