3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide

C15H13F3N6O2S — CID 113051523

IUPAC3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(Nc2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C15H13F3N6O2S/c1-7-15(8(2)21-20-7)27(25,26)24-12-6-5-11(22-23-12)19-10-4-3-9(16)13(17)14(10)18/h3-6H,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyFCHLKMYPAQQJQV-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.78
Rot. Bonds5

About 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide

3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide (PubChem CID 113051523) has the molecular formula C15H13F3N6O2S and a molecular weight of 398.37 g/mol. Its IUPAC name is 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide
PubChem CID113051523
Molecular FormulaC15H13F3N6O2S
Molecular Weight398.37 g/mol
Exact Mass398.08
IUPAC Name3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(Nc2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C15H13F3N6O2S/c1-7-15(8(2)21-20-7)27(25,26)24-12-6-5-11(22-23-12)19-10-4-3-9(16)13(17)14(10)18/h3-6H,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyFCHLKMYPAQQJQV-UHFFFAOYSA-N
XLogP2.78
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide (CID 113051523) is 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(Nc2ccc(F)c(F)c2F)nn1.
What is the InChIKey of 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide?
The InChIKey is FCHLKMYPAQQJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O2S/c1-7-15(8(2)21-20-7)27(25,26)24-12-6-5-11(22-23-12)19-10-4-3-9(16)13(17)14(10)18/h3-6H,1-2H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide has a molecular weight of 398.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 113051523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).