3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide

C20H25F3N4OS — CID 176694574

IUPAC3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCCCCCN(C(=O)c1cc(C(F)(F)F)nnc1NCC)c1cccc(SC)c1
InChIInChI=1S/C20H25F3N4OS/c1-4-6-7-11-27(14-9-8-10-15(12-14)29-3)19(28)16-13-17(20(21,22)23)25-26-18(16)24-5-2/h8-10,12-13H,4-7,11H2,1-3H3,(H,24,26)
InChIKeySFRXXKDXAVXKBE-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.49
Rot. Bonds9

About 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide

3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 176694574) has the molecular formula C20H25F3N4OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID176694574
Molecular FormulaC20H25F3N4OS
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Name3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCCCCCN(C(=O)c1cc(C(F)(F)F)nnc1NCC)c1cccc(SC)c1
InChIInChI=1S/C20H25F3N4OS/c1-4-6-7-11-27(14-9-8-10-15(12-14)29-3)19(28)16-13-17(20(21,22)23)25-26-18(16)24-5-2/h8-10,12-13H,4-7,11H2,1-3H3,(H,24,26)
InChIKeySFRXXKDXAVXKBE-UHFFFAOYSA-N
XLogP5.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(pentyl)amino]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 176694674
tert-butyl N-ethyl-N-(3-methylsulfanylphenyl)carbamate
CID 139972373
2,6-difluoro-N-pentyl-N-phenylbenzamide
CID 135075330
2-(ethylamino)-3-fluoro-N-methyl-N-pentylbenzamide
CID 62649252
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
1-(3-methylphenyl)-1-pentylurea
CID 3032149
N-butyl-6-fluoro-N-phenylpyridine-2-carboxamide
CID 115497112
N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide
CID 47334614
N-butyl-N-(3-fluorophenyl)-3,3-dimethylbutanamide
CID 18736125
N-butyl-2-(ethylamino)-5-fluoro-N-methylpyridine-3-carboxamide
CID 114034849
[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91167950

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 176694574) is 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide is CCCCCN(C(=O)c1cc(C(F)(F)F)nnc1NCC)c1cccc(SC)c1.
What is the InChIKey of 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is SFRXXKDXAVXKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4OS/c1-4-6-7-11-27(14-9-8-10-15(12-14)29-3)19(28)16-13-17(20(21,22)23)25-26-18(16)24-5-2/h8-10,12-13H,4-7,11H2,1-3H3,(H,24,26).
What are the key properties of 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-(3-methylsulfanylphenyl)-N-pentyl-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 176694574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).