N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide

C20H15F6N3O — CID 58955785

IUPACN,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H15F6N3O/c1-28(2)18(30)13-5-3-12(4-6-13)16-11-17(20(24,25)26)27-29(16)15-9-7-14(8-10-15)19(21,22)23/h3-11H,1-2H3
InChIKeyIXSSLZXJAFEAJA-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.28
Rot. Bonds3

About N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide

N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide (PubChem CID 58955785) has the molecular formula C20H15F6N3O and a molecular weight of 427.35 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
PubChem CID58955785
Molecular FormulaC20H15F6N3O
Molecular Weight427.35 g/mol
Exact Mass427.11
IUPAC NameN,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H15F6N3O/c1-28(2)18(30)13-5-3-12(4-6-13)16-11-17(20(24,25)26)27-29(16)15-9-7-14(8-10-15)19(21,22)23/h3-11H,1-2H3
InChIKeyIXSSLZXJAFEAJA-UHFFFAOYSA-N
XLogP5.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-[4-(3,5-dichlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 10412689
4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
CID 23394606
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-methyl-N-pyridin-4-ylbenzamide
CID 59633136
N-[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-N-methylacetamide
CID 23394609
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727532
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
N-hydroxy-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfinamide
CID 71214308
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
N,N-dimethyl-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]acetamide;N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;methane
CID 158644090
5-(4-methylphenyl)-1-[4-(sulfinoamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 58372565
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
CID 58806583

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide (CID 58955785) is N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide is CN(C)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide?
The InChIKey is IXSSLZXJAFEAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O/c1-28(2)18(30)13-5-3-12(4-6-13)16-11-17(20(24,25)26)27-29(16)15-9-7-14(8-10-15)19(21,22)23/h3-11H,1-2H3.
What are the key properties of N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide?
N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide has a molecular weight of 427.35 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 58955785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).