1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine

C20H11Cl3F3N5O — CID 159210683

IUPAC1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3F)cc2C=O)c(F)c1.Clc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C17H11F3N2O.C3Cl3N3/c1-10-2-4-13(14(19)6-10)17-11(9-23)8-22(21-17)16-5-3-12(18)7-15(16)20;4-1-7-2(5)9-3(6)8-1/h2-9H,1H3;
InChIKeyKQLNBRCSYFDBNS-UHFFFAOYSA-N
MW500.70 g/mol
LogP5.91
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine

1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine (PubChem CID 159210683) has the molecular formula C20H11Cl3F3N5O and a molecular weight of 500.70 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine
PubChem CID159210683
Molecular FormulaC20H11Cl3F3N5O
Molecular Weight500.70 g/mol
Exact Mass499.00
IUPAC Name1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3F)cc2C=O)c(F)c1.Clc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C17H11F3N2O.C3Cl3N3/c1-10-2-4-13(14(19)6-10)17-11(9-23)8-22(21-17)16-5-3-12(18)7-15(16)20;4-1-7-2(5)9-3(6)8-1/h2-9H,1H3;
InChIKeyKQLNBRCSYFDBNS-UHFFFAOYSA-N
XLogP5.91
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 3728641
1-(2,4-difluorophenyl)-3-pyridin-3-ylpyrazole-4-carbaldehyde
CID 3862147
3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
CID 106758411
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
1-(2-chloropyrimidin-4-yl)-3-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 121269235
3-cyclohexyl-1-(2,4-difluorophenyl)pyrazole-4-carbaldehyde
CID 43805597
5-chloro-2-(2,4-difluorophenyl)benzaldehyde
CID 66158909
3-(2,5-difluorophenyl)-1-ethylpyrazole-4-carbaldehyde
CID 61264153
1-(2-fluorophenyl)-3-(2-iodophenyl)pyrazole-4-carbaldehyde
CID 63162668
3-(5-chlorothiophen-3-yl)-1-(3-fluorophenyl)pyrazole-4-carbaldehyde
CID 106758479
3-(2-bromo-4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbaldehyde
CID 81041731
5-fluoro-2-(4-methyl-2-pyridinyl)benzaldehyde
CID 141304242

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine (CID 159210683) is 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine is Cc1ccc(-c2nn(-c3ccc(F)cc3F)cc2C=O)c(F)c1.Clc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine?
The InChIKey is KQLNBRCSYFDBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O.C3Cl3N3/c1-10-2-4-13(14(19)6-10)17-11(9-23)8-22(21-17)16-5-3-12(18)7-15(16)20;4-1-7-2(5)9-3(6)8-1/h2-9H,1H3;.
What are the key properties of 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine?
1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine has a molecular weight of 500.70 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(2-fluoro-4-methylphenyl)pyrazole-4-carbaldehyde;2,4,6-trichloro-1,3,5-triazine is sourced from PubChem (CID 159210683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).