3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide

C18H12Cl2F3N3O — CID 143534160

IUPAC3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide
SMILESO=C(c1cccc(-c2cc(C(F)(F)F)nn2Cc2ccccc2)c1)N(Cl)Cl
InChIInChI=1S/C18H12Cl2F3N3O/c19-26(20)17(27)14-8-4-7-13(9-14)15-10-16(18(21,22)23)24-25(15)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyLKVSMLGGVYSSOE-UHFFFAOYSA-N
MW414.21 g/mol
LogP5.37
Rot. Bonds4

About 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide

3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide (PubChem CID 143534160) has the molecular formula C18H12Cl2F3N3O and a molecular weight of 414.21 g/mol. Its IUPAC name is 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide.

Molecular Properties

Compound Name3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide
PubChem CID143534160
Molecular FormulaC18H12Cl2F3N3O
Molecular Weight414.21 g/mol
Exact Mass413.03
IUPAC Name3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide
SMILESO=C(c1cccc(-c2cc(C(F)(F)F)nn2Cc2ccccc2)c1)N(Cl)Cl
InChIInChI=1S/C18H12Cl2F3N3O/c19-26(20)17(27)14-8-4-7-13(9-14)15-10-16(18(21,22)23)24-25(15)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyLKVSMLGGVYSSOE-UHFFFAOYSA-N
XLogP5.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methylpyridine
CID 143533843
4-[[5-[4-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 174870339
1-benzyl-3-(1-benzyl-5-phenylpyrazol-3-yl)-5-phenylpyrazole
CID 84820888
1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 132586291
3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dimethylbenzamide;5-(1-cyclopentyl-3-phenylpyrazol-5-yl)-N,N-dimethylthiophene-2-carboxamide;N,N-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide;N,N-dimethyl-5-(5-phenyl-1-propylpyrazol-3-yl)thiophene-2-carboxamide;N,N-dimethyl-5-[3-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]thiophene-2-carboxamide;5-(2,5-dimethylpyrazol-3-yl)-N,N-dimethylthiophene-2-carboxamide;3-[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]-N,N-dimethylbenzamide
CID 158174445
N-(2-benzyl-5-methylpyrazol-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 35537538
1-benzyl-5-phenylpyrazole-3-carbohydrazide
CID 91871673
4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 5087530
2-[3-[5-[1-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]-2-methylpropanoic acid
CID 59631760
1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 70447917
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 155272251

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide?
The IUPAC name of 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide (CID 143534160) is 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide.
What is the SMILES notation for 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide?
The canonical SMILES for 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide is O=C(c1cccc(-c2cc(C(F)(F)F)nn2Cc2ccccc2)c1)N(Cl)Cl.
What is the InChIKey of 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide?
The InChIKey is LKVSMLGGVYSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O/c19-26(20)17(27)14-8-4-7-13(9-14)15-10-16(18(21,22)23)24-25(15)11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide?
3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide has a molecular weight of 414.21 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]-N,N-dichlorobenzamide is sourced from PubChem (CID 143534160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).