5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile

C13H9F3N4 — CID 62815401

IUPAC5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile
SMILESCc1nnc(Nc2cc(F)c(F)cc2F)c(C#N)c1C
InChIInChI=1S/C13H9F3N4/c1-6-7(2)19-20-13(8(6)5-17)18-12-4-10(15)9(14)3-11(12)16/h3-4H,1-2H3,(H,18,20)
InChIKeyUHMKPEAKPHHBDA-UHFFFAOYSA-N
MW278.24 g/mol
LogP3.13
Rot. Bonds2

About 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile

5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile (PubChem CID 62815401) has the molecular formula C13H9F3N4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile
PubChem CID62815401
Molecular FormulaC13H9F3N4
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile
SMILESCc1nnc(Nc2cc(F)c(F)cc2F)c(C#N)c1C
InChIInChI=1S/C13H9F3N4/c1-6-7(2)19-20-13(8(6)5-17)18-12-4-10(15)9(14)3-11(12)16/h3-4H,1-2H3,(H,18,20)
InChIKeyUHMKPEAKPHHBDA-UHFFFAOYSA-N
XLogP3.13
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096439
5,6-dimethyl-3-(2,3,5,6-tetrafluoroanilino)pyridazine-4-carbonitrile
CID 107644815
3-(2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61097029
3-(4-fluoro-2-methylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61095850
3-(2,3-difluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61097247
3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 107574599
3-methyl-5-(2,4,5-trifluoroanilino)-1,2-thiazole-4-carbonitrile
CID 79376141
3-(3,5-dichloroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096638
3-(3-fluoro-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 133361981
5,6-dimethyl-3-[(5-methyl-3-pyridinyl)amino]pyridazine-4-carbonitrile
CID 107585528
5,6-dimethyl-3-[4-(trifluoromethyl)anilino]pyridazine-4-carbonitrile
CID 61096636
3-[(3-ethyl-1-methylpyrazol-4-yl)amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 103908152

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile (CID 62815401) is 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile is Cc1nnc(Nc2cc(F)c(F)cc2F)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile?
The InChIKey is UHMKPEAKPHHBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4/c1-6-7(2)19-20-13(8(6)5-17)18-12-4-10(15)9(14)3-11(12)16/h3-4H,1-2H3,(H,18,20).
What are the key properties of 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile?
5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile has a molecular weight of 278.24 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile is sourced from PubChem (CID 62815401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).