N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide

C21H18Cl2F3N3O2 — CID 19411918

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C21H18Cl2F3N3O2/c1-12-19(13(2)29(28-12)10-14-6-7-17(22)18(23)8-14)27-20(30)15-4-3-5-16(9-15)31-11-21(24,25)26/h3-9H,10-11H2,1-2H3,(H,27,30)
InChIKeyZVBSNTSMAKDAKA-UHFFFAOYSA-N
MW472.29 g/mol
LogP6.05
Rot. Bonds6

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 19411918) has the molecular formula C21H18Cl2F3N3O2 and a molecular weight of 472.29 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID19411918
Molecular FormulaC21H18Cl2F3N3O2
Molecular Weight472.29 g/mol
Exact Mass471.07
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C21H18Cl2F3N3O2/c1-12-19(13(2)29(28-12)10-14-6-7-17(22)18(23)8-14)27-20(30)15-4-3-5-16(9-15)31-11-21(24,25)26/h3-9H,10-11H2,1-2H3,(H,27,30)
InChIKeyZVBSNTSMAKDAKA-UHFFFAOYSA-N
XLogP6.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 19335829
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide
CID 19411853
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-methoxybenzamide
CID 19394052
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide
CID 19411767
3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411839
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19411916
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 19409804
3-(difluoromethoxy)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19404224

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide (CID 19411918) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(OCC(F)(F)F)c1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is ZVBSNTSMAKDAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2/c1-12-19(13(2)29(28-12)10-14-6-7-17(22)18(23)8-14)27-20(30)15-4-3-5-16(9-15)31-11-21(24,25)26/h3-9H,10-11H2,1-2H3,(H,27,30).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 472.29 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 19411918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).