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

C26H25BrN2O3S — CID 3459079

IUPAC2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)c1OC
InChIInChI=1S/C26H25BrN2O3S/c1-31-24-10-6-9-21(26(24)32-2)23-15-22(19-11-13-20(27)14-12-19)28-29(23)25(30)17-33-16-18-7-4-3-5-8-18/h3-14,23H,15-17H2,1-2H3
InChIKeyYVMKEGRBBBXDDY-UHFFFAOYSA-N
MW525.47 g/mol
LogP6.08
Rot. Bonds8

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

2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3459079) has the molecular formula C26H25BrN2O3S and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3459079
Molecular FormulaC26H25BrN2O3S
Molecular Weight525.47 g/mol
Exact Mass524.08
IUPAC Name2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)c1OC
InChIInChI=1S/C26H25BrN2O3S/c1-31-24-10-6-9-21(26(24)32-2)23-15-22(19-11-13-20(27)14-12-19)28-29(23)25(30)17-33-16-18-7-4-3-5-8-18/h3-14,23H,15-17H2,1-2H3
InChIKeyYVMKEGRBBBXDDY-UHFFFAOYSA-N
XLogP6.08
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3698274
5-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1312946
2-benzylsulfanyl-1-[(3S)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072432
1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 4068395
2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072420
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
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
2-benzylsulfanyl-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072497
4-[(3R)-5-(3-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97032359
5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole
CID 139528327
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072437
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 27443196

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3459079) is 2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSCc2ccccc2)c1OC.
What is the InChIKey of 2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YVMKEGRBBBXDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3S/c1-31-24-10-6-9-21(26(24)32-2)23-15-22(19-11-13-20(27)14-12-19)28-29(23)25(30)17-33-16-18-7-4-3-5-8-18/h3-14,23H,15-17H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 525.47 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3459079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).