N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

C20H14FN3O2 — CID 18147874

IUPACN-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)c1
InChIInChI=1S/C20H14FN3O2/c1-3-14-7-6-8-15(12-14)22-20(26)19-18(25)11-13(2)24(23-19)17-10-5-4-9-16(17)21/h1,4-12H,2H3,(H,22,26)
InChIKeyKMJVQYVOCQIFLK-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.91
Rot. Bonds3

About N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide

N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 18147874) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
PubChem CID18147874
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC NameN-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)c1
InChIInChI=1S/C20H14FN3O2/c1-3-14-7-6-8-15(12-14)22-20(26)19-18(25)11-13(2)24(23-19)17-10-5-4-9-16(17)21/h1,4-12H,2H3,(H,22,26)
InChIKeyKMJVQYVOCQIFLK-UHFFFAOYSA-N
XLogP2.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-6-methyl-N-(4-methylsulfanylphenyl)-4-oxopyridazine-3-carboxamide
CID 9180345
1-(2-fluorophenyl)-N-[3-(methoxymethyl)phenyl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 32638790
1-(2-chlorophenyl)-N-(3-cyanophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8777620
1-(2-chlorophenyl)-N-(3-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9072335
N-[4-(dimethylamino)phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 92517374
1-(2-fluorophenyl)-6-methyl-4-oxo-N-(2,4,6-trimethylphenyl)pyridazine-3-carboxamide
CID 26687881
N-(4-ethylsulfonylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 42023057
N-[4-(difluoromethoxy)phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9084555
N-(1-acetyl-2,3-dihydroindol-5-yl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 26706083
1-(2-fluorophenyl)-6-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-oxopyridazine-3-carboxamide
CID 9147954
6-methyl-N-(3-methylphenyl)-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8871596
6-methyl-4-oxo-N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46554274

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide (CID 18147874) is N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is C#Cc1cccc(NC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
The InChIKey is KMJVQYVOCQIFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c1-3-14-7-6-8-15(12-14)22-20(26)19-18(25)11-13(2)24(23-19)17-10-5-4-9-16(17)21/h1,4-12H,2H3,(H,22,26).
What are the key properties of N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide?
N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 347.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 18147874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).