N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H7Cl5F3N3O — CID 134093988

IUPACN-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cnn(-c2cc(Cl)c(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C17H7Cl5F3N3O/c18-10-2-1-7(3-11(10)19)27-16(29)9-6-26-28(15(9)17(23,24)25)8-4-12(20)14(22)13(21)5-8/h1-6H,(H,27,29)
InChIKeyLWKXJOREDLGXQM-UHFFFAOYSA-N
MW503.52 g/mol
LogP7.41
Rot. Bonds3

About N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134093988) has the molecular formula C17H7Cl5F3N3O and a molecular weight of 503.52 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134093988
Molecular FormulaC17H7Cl5F3N3O
Molecular Weight503.52 g/mol
Exact Mass500.90
IUPAC NameN-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cnn(-c2cc(Cl)c(Cl)c(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C17H7Cl5F3N3O/c18-10-2-1-7(3-11(10)19)27-16(29)9-6-26-28(15(9)17(23,24)25)8-4-12(20)14(22)13(21)5-8/h1-6H,(H,27,29)
InChIKeyLWKXJOREDLGXQM-UHFFFAOYSA-N
XLogP7.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
1-(3-chlorophenyl)-N-(4-iodophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46635513
N-[3-(carbamoylamino)phenyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33439470
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91135448
methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamate
CID 55804670
1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91529607
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24665224
1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46669190

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134093988) is N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn(-c2cc(Cl)c(Cl)c(Cl)c2)c1C(F)(F)F.
What is the InChIKey of N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LWKXJOREDLGXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl5F3N3O/c18-10-2-1-7(3-11(10)19)27-16(29)9-6-26-28(15(9)17(23,24)25)8-4-12(20)14(22)13(21)5-8/h1-6H,(H,27,29).
What are the key properties of N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 503.52 g/mol, XLogP of 7.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134093988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).