2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

C22H21ClF3N3O2 — CID 55739617

IUPAC2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N(C)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H21ClF3N3O2/c1-14-19(15(2)29(27-14)18-10-8-17(23)9-11-18)12-21(30)28(3)13-16-6-4-5-7-20(16)31-22(24,25)26/h4-11H,12-13H2,1-3H3
InChIKeyLACKSOAEUOTPMS-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.24
Rot. Bonds6

About 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 55739617) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID55739617
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N(C)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H21ClF3N3O2/c1-14-19(15(2)29(27-14)18-10-8-17(23)9-11-18)12-21(30)28(3)13-16-6-4-5-7-20(16)31-22(24,25)26/h4-11H,12-13H2,1-3H3
InChIKeyLACKSOAEUOTPMS-UHFFFAOYSA-N
XLogP5.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
CID 119227970
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 9268418
2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 39273650
3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119278533
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 119278536
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119278535
1-(4-chlorophenyl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclopropane-1-carboxamide
CID 55549481
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(2,3,4-trimethoxyphenyl)acetamide
CID 8531865
4-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119278553
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 38259815
2-(3,4-dichlorophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763365
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-ethylphenyl)acetamide
CID 55736830

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (CID 55739617) is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N(C)Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is LACKSOAEUOTPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-14-19(15(2)29(27-14)18-10-8-17(23)9-11-18)12-21(30)28(3)13-16-6-4-5-7-20(16)31-22(24,25)26/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 451.88 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 55739617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).