N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide

C18H14Cl2FN3O — CID 123339665

IUPACN-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1c(-c2ccccc2)cc(F)c(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN3O/c1-10-13(9-24(2)23-10)18(25)22-17-12(11-6-4-3-5-7-11)8-14(21)15(19)16(17)20/h3-9H,1-2H3,(H,22,25)
InChIKeyHESPYLDBHTUTDC-UHFFFAOYSA-N
MW378.23 g/mol
LogP5.09
Rot. Bonds3

About N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide

N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 123339665) has the molecular formula C18H14Cl2FN3O and a molecular weight of 378.23 g/mol. Its IUPAC name is N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID123339665
Molecular FormulaC18H14Cl2FN3O
Molecular Weight378.23 g/mol
Exact Mass377.05
IUPAC NameN-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)Nc1c(-c2ccccc2)cc(F)c(Cl)c1Cl
InChIInChI=1S/C18H14Cl2FN3O/c1-10-13(9-24(2)23-10)18(25)22-17-12(11-6-4-3-5-7-11)8-14(21)15(19)16(17)20/h3-9H,1-2H3,(H,22,25)
InChIKeyHESPYLDBHTUTDC-UHFFFAOYSA-N
XLogP5.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.23
LogP ≤ 55.09
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

Bixafen
CID 11434448
1-(2,3-dichlorophenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327103
1-(3,4-dichlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 155549724
1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide
CID 146676946
N-(2-chlorophenyl)-1-(2-cyanoethyl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 2529516
Bixafen-desmethyl
CID 99937725
1-(4-aminobutyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide
CID 166626773
1-(4-aminobutyl)-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 166627321
1-(3-aminopropyl)-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 166629412
1-(2-aminoethyl)-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 166635782
1-(3-aminopropyl)-N-benzyl-3-(3,4-dichlorophenyl)pyrazole-4-carboxamide
CID 166636601
2-(3,4-dichlorophenyl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]benzamide
CID 168303471

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide (CID 123339665) is N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)Nc1c(-c2ccccc2)cc(F)c(Cl)c1Cl.
What is the InChIKey of N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is HESPYLDBHTUTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O/c1-10-13(9-24(2)23-10)18(25)22-17-12(11-6-4-3-5-7-11)8-14(21)15(19)16(17)20/h3-9H,1-2H3,(H,22,25).
What are the key properties of N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide?
N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 378.23 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichloro-4-fluoro-6-phenylphenyl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 123339665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).