6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide

C9H10F3N3O2 — CID 103713365

IUPAC6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccc(=O)[nH]n1
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)4-1-5-13-8(17)6-2-3-7(16)15-14-6/h2-3H,1,4-5H2,(H,13,17)(H,15,16)
InChIKeyGNVHQVUBKFURQP-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.84
Rot. Bonds4

About 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide

6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide (PubChem CID 103713365) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide
PubChem CID103713365
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccc(=O)[nH]n1
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)4-1-5-13-8(17)6-2-3-7(16)15-14-6/h2-3H,1,4-5H2,(H,13,17)(H,15,16)
InChIKeyGNVHQVUBKFURQP-UHFFFAOYSA-N
XLogP0.84
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 1932907
N-isopropyl-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 42443181
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 45893393
2,2,2-trifluoro-N-[(6-oxo-1H-pyridazin-3-yl)methyl]acetamide
CID 133675039
2,2-difluoro-N-[(6-oxo-1H-pyridazin-3-yl)methyl]propanamide
CID 170266150
6-oxo-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyridazine-3-carboxamide
CID 36275037
6-oxo-N-(2,2,2-trifluoroethyl)-1,6-dihydropyridazine-3-carboxamide
CID 37067126
6-oxo-1-propyl-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 45794092
6-oxo-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyridazine-3-carboxamide
CID 47038195
3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 47143847
1-methyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
CID 51166533
1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-6-oxopyridazine-3-carboxamide
CID 55712911

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide?
The IUPAC name of 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide (CID 103713365) is 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide?
The canonical SMILES for 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide is O=C(NCCCC(F)(F)F)c1ccc(=O)[nH]n1.
What is the InChIKey of 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide?
The InChIKey is GNVHQVUBKFURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)4-1-5-13-8(17)6-2-3-7(16)15-14-6/h2-3H,1,4-5H2,(H,13,17)(H,15,16).
What are the key properties of 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide?
6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide has a molecular weight of 249.19 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 103713365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).