N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide

C18H18N4O3 — CID 90549957

IUPACN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2ccc(=O)n(C)n2)cc1
InChIInChI=1S/C18H18N4O3/c1-21(2)18(25)14-8-6-13(7-9-14)5-4-12-19-17(24)15-10-11-16(23)22(3)20-15/h6-11H,12H2,1-3H3,(H,19,24)
InChIKeyYFJWTUNKXOXNQI-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.26
Rot. Bonds3

About N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 90549957) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID90549957
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCN(C)C(=O)c1ccc(C#CCNC(=O)c2ccc(=O)n(C)n2)cc1
InChIInChI=1S/C18H18N4O3/c1-21(2)18(25)14-8-6-13(7-9-14)5-4-12-19-17(24)15-10-11-16(23)22(3)20-15/h6-11H,12H2,1-3H3,(H,19,24)
InChIKeyYFJWTUNKXOXNQI-UHFFFAOYSA-N
XLogP0.26
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
4-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90550156
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 90550161
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 90549959
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90550033
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2-(trifluoromethyl)benzamide
CID 90550064
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide
CID 90549917
N-(2-hydroxyethyl)-N,1-dimethyl-6-oxopyridazine-3-carboxamide
CID 60652659
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90550190
N-(2,3-dihydroxypropyl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 66176866

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 90549957) is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide is CN(C)C(=O)c1ccc(C#CCNC(=O)c2ccc(=O)n(C)n2)cc1.
What is the InChIKey of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is YFJWTUNKXOXNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-21(2)18(25)14-8-6-13(7-9-14)5-4-12-19-17(24)15-10-11-16(23)22(3)20-15/h6-11H,12H2,1-3H3,(H,19,24).
What are the key properties of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 90549957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).