2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C25H23BrN2OS — CID 41072420

IUPAC2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C25H23BrN2OS/c1-18-7-9-21(10-8-18)24-15-23(20-11-13-22(26)14-12-20)27-28(24)25(29)17-30-16-19-5-3-2-4-6-19/h2-14,24H,15-17H2,1H3/t24-/m1/s1
InChIKeyFXVJIHMXROMDLX-XMMPIXPASA-N
MW479.44 g/mol
LogP6.37
Rot. Bonds6

About 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 41072420) has the molecular formula C25H23BrN2OS and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID41072420
Molecular FormulaC25H23BrN2OS
Molecular Weight479.44 g/mol
Exact Mass478.07
IUPAC Name2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C25H23BrN2OS/c1-18-7-9-21(10-8-18)24-15-23(20-11-13-22(26)14-12-20)27-28(24)25(29)17-30-16-19-5-3-2-4-6-19/h2-14,24H,15-17H2,1H3/t24-/m1/s1
InChIKeyFXVJIHMXROMDLX-XMMPIXPASA-N
XLogP6.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072432
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766
2-benzylsulfanyl-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072497
2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3459079
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
ethyl 2-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 92650602
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 27101392
5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058524
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230001
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 41072420) is 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is FXVJIHMXROMDLX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23BrN2OS/c1-18-7-9-21(10-8-18)24-15-23(20-11-13-22(26)14-12-20)27-28(24)25(29)17-30-16-19-5-3-2-4-6-19/h2-14,24H,15-17H2,1H3/t24-/m1/s1.
What are the key properties of 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 479.44 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 41072420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).