N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide

C22H21ClF3N3OS — CID 55465501

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H21ClF3N3OS/c1-14-18(15(2)29(28-14)12-16-6-4-3-5-7-16)11-27-21(30)13-31-17-8-9-20(23)19(10-17)22(24,25)26/h3-10H,11-13H2,1-2H3,(H,27,30)
InChIKeyFPCVMLNQRZZZQY-UHFFFAOYSA-N
MW467.94 g/mol
LogP5.63
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 55465501) has the molecular formula C22H21ClF3N3OS and a molecular weight of 467.94 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID55465501
Molecular FormulaC22H21ClF3N3OS
Molecular Weight467.94 g/mol
Exact Mass467.10
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H21ClF3N3OS/c1-14-18(15(2)29(28-14)12-16-6-4-3-5-7-16)11-27-21(30)13-31-17-8-9-20(23)19(10-17)22(24,25)26/h3-10H,11-13H2,1-2H3,(H,27,30)
InChIKeyFPCVMLNQRZZZQY-UHFFFAOYSA-N
XLogP5.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.94
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-quinolin-2-ylsulfanylacetamide
CID 41165001
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7744050
2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]-N-methylacetamide
CID 8789728
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 8943563
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55759911
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 55464336
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 24571479
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 36734127

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide (CID 55465501) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is FPCVMLNQRZZZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3OS/c1-14-18(15(2)29(28-14)12-16-6-4-3-5-7-16)11-27-21(30)13-31-17-8-9-20(23)19(10-17)22(24,25)26/h3-10H,11-13H2,1-2H3,(H,27,30).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 467.94 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 55465501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).