1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone

C23H21N3O2S — CID 40550554

IUPAC1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2ccccn2)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-19-12-10-18(11-13-19)21-15-20(17-7-3-2-4-8-17)25-26(21)23(27)16-29-22-9-5-6-14-24-22/h2-14,21H,15-16H2,1H3/t21-/m0/s1
InChIKeyHZTQSFLLJIHUCP-NRFANRHFSA-N
MW403.51 g/mol
LogP4.56
Rot. Bonds6

About 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone

1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 40550554) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID40550554
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2ccccn2)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-19-12-10-18(11-13-19)21-15-20(17-7-3-2-4-8-17)25-26(21)23(27)16-29-22-9-5-6-14-24-22/h2-14,21H,15-16H2,1H3/t21-/m0/s1
InChIKeyHZTQSFLLJIHUCP-NRFANRHFSA-N
XLogP4.56
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 41072501
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42985660
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4884205
cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium
CID 8875501
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518809
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
CID 26888939
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone (CID 40550554) is 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2ccccn2)cc1.
What is the InChIKey of 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is HZTQSFLLJIHUCP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-19-12-10-18(11-13-19)21-15-20(17-7-3-2-4-8-17)25-26(21)23(27)16-29-22-9-5-6-14-24-22/h2-14,21H,15-16H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone?
1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 403.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 40550554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).