3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide

C18H12Cl4FN3O — CID 67374092

IUPAC3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2ccc(Cl)c(Cl)c2)c(C(F)(Cl)Cl)n1
InChIInChI=1S/C18H12Cl4FN3O/c1-26-9-12(16(25-26)18(21,22)23)17(27)24-15-5-3-2-4-11(15)10-6-7-13(19)14(20)8-10/h2-9H,1H3,(H,24,27)
InChIKeyNFOOLPDAMOWFFS-UHFFFAOYSA-N
MW447.12 g/mol
LogP6.20
Rot. Bonds4

About 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide

3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 67374092) has the molecular formula C18H12Cl4FN3O and a molecular weight of 447.12 g/mol. Its IUPAC name is 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID67374092
Molecular FormulaC18H12Cl4FN3O
Molecular Weight447.12 g/mol
Exact Mass444.97
IUPAC Name3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2ccc(Cl)c(Cl)c2)c(C(F)(Cl)Cl)n1
InChIInChI=1S/C18H12Cl4FN3O/c1-26-9-12(16(25-26)18(21,22)23)17(27)24-15-5-3-2-4-11(15)10-6-7-13(19)14(20)8-10/h2-9H,1H3,(H,24,27)
InChIKeyNFOOLPDAMOWFFS-UHFFFAOYSA-N
XLogP6.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.12
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dichlorophenyl)phenyl]-3-iodo-1-methylpyrazole-4-carboxamide
CID 11454250
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
N-[2-(3,4-dichlorophenyl)phenyl]-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150424894
N-[5-(3,4-dichlorophenyl)pyrimidin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 24897093
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
N-[2-(4-chlorophenyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;ethane
CID 143363894
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
3-(difluoromethyl)-N-[2-(4-iodophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 66920609
N-[2-(3-chloro-5-fluorophenyl)phenyl]-3-(fluoromethyl)-1-methylpyrazole-4-carboxamide
CID 69049578
N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 138694028

Frequently Asked Questions

What is the IUPAC name of 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide (CID 67374092) is 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2-c2ccc(Cl)c(Cl)c2)c(C(F)(Cl)Cl)n1.
What is the InChIKey of 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is NFOOLPDAMOWFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl4FN3O/c1-26-9-12(16(25-26)18(21,22)23)17(27)24-15-5-3-2-4-11(15)10-6-7-13(19)14(20)8-10/h2-9H,1H3,(H,24,27).
What are the key properties of 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide?
3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 447.12 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 67374092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).