1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone

C25H22BrClN2O3S — CID 4068395

IUPAC1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2ccc(Cl)cc2)c1OC
InChIInChI=1S/C25H22BrClN2O3S/c1-31-23-5-3-4-20(25(23)32-2)22-14-21(16-6-8-17(26)9-7-16)28-29(22)24(30)15-33-19-12-10-18(27)11-13-19/h3-13,22H,14-15H2,1-2H3
InChIKeyCWODWHGLFGAELQ-UHFFFAOYSA-N
MW545.89 g/mol
LogP6.59
Rot. Bonds7

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

1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone (PubChem CID 4068395) has the molecular formula C25H22BrClN2O3S and a molecular weight of 545.89 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
PubChem CID4068395
Molecular FormulaC25H22BrClN2O3S
Molecular Weight545.89 g/mol
Exact Mass544.02
IUPAC Name1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2ccc(Cl)cc2)c1OC
InChIInChI=1S/C25H22BrClN2O3S/c1-31-23-5-3-4-20(25(23)32-2)22-14-21(16-6-8-17(26)9-7-16)28-29(22)24(30)15-33-19-12-10-18(27)11-13-19/h3-13,22H,14-15H2,1-2H3
InChIKeyCWODWHGLFGAELQ-UHFFFAOYSA-N
XLogP6.59
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.89
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072437
2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3459079
5-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1312946
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
5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole
CID 139528327
2-benzylsulfanyl-1-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3698274
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 27443196
4-[(3R)-5-(3-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97032359
4-[6-[2-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 136815976
1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7126124
(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41057032

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone (CID 4068395) is 1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone is COc1cccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2ccc(Cl)cc2)c1OC.
What is the InChIKey of 1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone?
The InChIKey is CWODWHGLFGAELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O3S/c1-31-23-5-3-4-20(25(23)32-2)22-14-21(16-6-8-17(26)9-7-16)28-29(22)24(30)15-33-19-12-10-18(27)11-13-19/h3-13,22H,14-15H2,1-2H3.
What are the key properties of 1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone?
1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone has a molecular weight of 545.89 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone is sourced from PubChem (CID 4068395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).