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

C22H20N4O2S — CID 7689315

IUPAC1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2ncccn2)cc1
InChIInChI=1S/C22H20N4O2S/c1-28-18-10-8-17(9-11-18)20-14-19(16-6-3-2-4-7-16)25-26(20)21(27)15-29-22-23-12-5-13-24-22/h2-13,20H,14-15H2,1H3/t20-/m1/s1
InChIKeyMMUAUBALVYHPDB-HXUWFJFHSA-N
MW404.50 g/mol
LogP3.96
Rot. Bonds6

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

1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 7689315) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID7689315
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2ncccn2)cc1
InChIInChI=1S/C22H20N4O2S/c1-28-18-10-8-17(9-11-18)20-14-19(16-6-3-2-4-7-16)25-26(20)21(27)15-29-22-23-12-5-13-24-22/h2-13,20H,14-15H2,1H3/t20-/m1/s1
InChIKeyMMUAUBALVYHPDB-HXUWFJFHSA-N
XLogP3.96
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 41072501
1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 40550554
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
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
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
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-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 40847360
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 41124181
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 41215362

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 7689315) is 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone is COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2ncccn2)cc1.
What is the InChIKey of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is MMUAUBALVYHPDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-28-18-10-8-17(9-11-18)20-14-19(16-6-3-2-4-7-16)25-26(20)21(27)15-29-22-23-12-5-13-24-22/h2-13,20H,14-15H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 404.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 7689315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).