N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C20H20BrN3OS — CID 46513607

IUPACN-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20BrN3OS/c1-13-19(14(2)24(3)23-13)12-20(25)22-16-6-10-18(11-7-16)26-17-8-4-15(21)5-9-17/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyLFPVYDCVVBRGCF-UHFFFAOYSA-N
MW430.37 g/mol
LogP5.13
Rot. Bonds5

About N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 46513607) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID46513607
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20BrN3OS/c1-13-19(14(2)24(3)23-13)12-20(25)22-16-6-10-18(11-7-16)26-17-8-4-15(21)5-9-17/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyLFPVYDCVVBRGCF-UHFFFAOYSA-N
XLogP5.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55921211
N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 38167692
N-(4-bromo-2-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24665858
N-[4-(prop-2-enylcarbamoylamino)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 39193239
2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid
CID 120541424
2-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119240253
N-[4-(1-adamantyl)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46560924
3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53007915
2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119164233
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 43350860
N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24667058
N-(4-methylphenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetamide
CID 78989575

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 46513607) is N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1CC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is LFPVYDCVVBRGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS/c1-13-19(14(2)24(3)23-13)12-20(25)22-16-6-10-18(11-7-16)26-17-8-4-15(21)5-9-17/h4-11H,12H2,1-3H3,(H,22,25).
What are the key properties of N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 430.37 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 46513607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).