N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H11Cl3F3N3O — CID 57458229

IUPACN-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cc(C(F)(F)F)nn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H11Cl3F3N3O/c19-11-3-1-2-10(6-11)9-25-17(28)15-8-16(18(22,23)24)26-27(15)14-7-12(20)4-5-13(14)21/h1-8H,9H2,(H,25,28)
InChIKeyVDJLPNPHZHVBMJ-UHFFFAOYSA-N
MW448.66 g/mol
LogP5.78
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 57458229) has the molecular formula C18H11Cl3F3N3O and a molecular weight of 448.66 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID57458229
Molecular FormulaC18H11Cl3F3N3O
Molecular Weight448.66 g/mol
Exact Mass446.99
IUPAC NameN-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cc(C(F)(F)F)nn1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H11Cl3F3N3O/c19-11-3-1-2-10(6-11)9-25-17(28)15-8-16(18(22,23)24)26-27(15)14-7-12(20)4-5-13(14)21/h1-8H,9H2,(H,25,28)
InChIKeyVDJLPNPHZHVBMJ-UHFFFAOYSA-N
XLogP5.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 57458230
(3-chlorophenyl)methylazanide;1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 157403272
1-(2-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 71094273
1-(2-chlorophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 67338684
1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 143251914
1-(2-chlorophenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162584761
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
5-chloro-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 9079628
1-(2-chlorophenyl)-N-(1-naphthalen-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 76546077
2-chloro-N-[(3-chlorophenyl)methyl]-6-fluorobenzamide
CID 2679700
benzyl (2S)-2-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]propanoate
CID 59240254
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3,5-difluoro-4-hydroxyphenyl)acetamide
CID 87087896

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 57458229) is N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(NCc1cccc(Cl)c1)c1cc(C(F)(F)F)nn1-c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VDJLPNPHZHVBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3F3N3O/c19-11-3-1-2-10(6-11)9-25-17(28)15-8-16(18(22,23)24)26-27(15)14-7-12(20)4-5-13(14)21/h1-8H,9H2,(H,25,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 448.66 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 57458229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).