2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone

C20H19BrN2O2S — CID 1325860

IUPAC2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3Br)c2C)cc1
InChIInChI=1S/C20H19BrN2O2S/c1-13-8-10-16(11-9-13)26-20-14(2)22-23(15(20)3)19(24)12-25-18-7-5-4-6-17(18)21/h4-11H,12H2,1-3H3
InChIKeyDUSBDLIMZIVHFN-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.44
Rot. Bonds5

About 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone

2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone (PubChem CID 1325860) has the molecular formula C20H19BrN2O2S and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
PubChem CID1325860
Molecular FormulaC20H19BrN2O2S
Molecular Weight431.36 g/mol
Exact Mass430.04
IUPAC Name2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
SMILESCc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3Br)c2C)cc1
InChIInChI=1S/C20H19BrN2O2S/c1-13-8-10-16(11-9-13)26-20-14(2)22-23(15(20)3)19(24)12-25-18-7-5-4-6-17(18)21/h4-11H,12H2,1-3H3
InChIKeyDUSBDLIMZIVHFN-UHFFFAOYSA-N
XLogP5.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-1-(phenoxyacetyl)-4-(phenylthio)-1H-pyrazole
CID 752125
1-(3,5-dimethyl-4-(p-tolylthio)-1H-pyrazol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1191530
3,5-dimethyl-4-[(4-methylphenyl)thio]-1-(phenoxyacetyl)-1H-pyrazole
CID 1351690
1-[(2-bromo-4-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 730003
1-[(2-bromophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1184198
1-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1185495
4-[(4-bromophenyl)sulfanyl]-1-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 1186177
1-(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)-2-(p-tolyloxy)ethanone
CID 1184200
1-[(4-chlorophenoxy)acetyl]-3,5-dimethyl-4-[(4-methylphenyl)thio]-1H-pyrazole
CID 1185496
1-[(2-bromophenoxy)acetyl]-3,5-dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole
CID 1327608
1-[(2-bromophenoxy)acetyl]-3,5-dimethyl-4-[(4-nitrophenyl)thio]-1H-pyrazole
CID 1540809
2-(2-Bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 2213728

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone (CID 1325860) is 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone is Cc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3Br)c2C)cc1.
What is the InChIKey of 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone?
The InChIKey is DUSBDLIMZIVHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2S/c1-13-8-10-16(11-9-13)26-20-14(2)22-23(15(20)3)19(24)12-25-18-7-5-4-6-17(18)21/h4-11H,12H2,1-3H3.
What are the key properties of 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone?
2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone has a molecular weight of 431.36 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone is sourced from PubChem (CID 1325860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).