N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C15H13F3N4O2 — CID 59436171

IUPACN-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCN(C)/C=N/C(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C15H13F3N4O2/c1-21(2)9-19-14(24)13-12(23)6-7-22(20-13)11-5-3-4-10(8-11)15(16,17)18/h3-9H,1-2H3/b19-9+
InChIKeyQSNFMLMQIUZFBN-DJKKODMXSA-N
MW338.29 g/mol
LogP1.98
Rot. Bonds3

About N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 59436171) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID59436171
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC NameN-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCN(C)/C=N/C(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C15H13F3N4O2/c1-21(2)9-19-14(24)13-12(23)6-7-22(20-13)11-5-3-4-10(8-11)15(16,17)18/h3-9H,1-2H3/b19-9+
InChIKeyQSNFMLMQIUZFBN-DJKKODMXSA-N
XLogP1.98
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072339
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
3-(1-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479691
3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 173483429
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 119504405
3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436266
3-[2-(3-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 66710696
N-[2-(methylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 119504404
3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 59370163
3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479697
4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 63951618

Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 59436171) is N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is CN(C)/C=N/C(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is QSNFMLMQIUZFBN-DJKKODMXSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c1-21(2)9-19-14(24)13-12(23)6-7-22(20-13)11-5-3-4-10(8-11)15(16,17)18/h3-9H,1-2H3/b19-9+.
What are the key properties of N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 338.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 59436171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).