N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide

C20H20BrN3OS — CID 56536076

IUPACN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2c(-c3ccc(Br)cc3)c(C)nn2C)cc1
InChIInChI=1S/C20H20BrN3OS/c1-13-4-10-17(11-5-13)26-12-18(25)22-20-19(14(2)23-24(20)3)15-6-8-16(21)9-7-15/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyYZNYMAONDZTUKI-UHFFFAOYSA-N
MW430.37 g/mol
LogP5.20
Rot. Bonds5

About N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide

N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 56536076) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID56536076
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2c(-c3ccc(Br)cc3)c(C)nn2C)cc1
InChIInChI=1S/C20H20BrN3OS/c1-13-4-10-17(11-5-13)26-12-18(25)22-20-19(14(2)23-24(20)3)15-6-8-16(21)9-7-15/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyYZNYMAONDZTUKI-UHFFFAOYSA-N
XLogP5.20
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 ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride
CID 86813996
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)butanamide
CID 56535885
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(3-methylphenyl)propanamide
CID 56573627
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenoxy)propanamide
CID 56536116
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-4-(4-chlorophenyl)butanamide
CID 56535902
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 56536068
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenoxy)propanamide
CID 56573561
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide
CID 56536137
4-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,4-dicarboxamide
CID 56575763
5-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-methylpyrazole-3-carboxylic acid
CID 118322164
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanamide
CID 56573655
1-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-[(2R,4S)-4-hydroxy-2-methylpentyl]urea
CID 97248292

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide (CID 56536076) is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)Nc2c(-c3ccc(Br)cc3)c(C)nn2C)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is YZNYMAONDZTUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS/c1-13-4-10-17(11-5-13)26-12-18(25)22-20-19(14(2)23-24(20)3)15-6-8-16(21)9-7-15/h4-11H,12H2,1-3H3,(H,22,25).
What are the key properties of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide?
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 430.37 g/mol, XLogP of 5.20, 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)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 56536076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).