2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide

C21H25N5O3 — CID 90518053

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)C(C)n2nc(-n3nc(C)cc3C)ccc2=O)cc1
InChIInChI=1S/C21H25N5O3/c1-14-5-7-18(8-6-14)29-12-11-22-21(28)17(4)26-20(27)10-9-19(24-26)25-16(3)13-15(2)23-25/h5-10,13,17H,11-12H2,1-4H3,(H,22,28)
InChIKeyCHLVMMAHSILNBZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.11
Rot. Bonds7

About 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide

2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide (PubChem CID 90518053) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
PubChem CID90518053
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)C(C)n2nc(-n3nc(C)cc3C)ccc2=O)cc1
InChIInChI=1S/C21H25N5O3/c1-14-5-7-18(8-6-14)29-12-11-22-21(28)17(4)26-20(27)10-9-19(24-26)25-16(3)13-15(2)23-25/h5-10,13,17H,11-12H2,1-4H3,(H,22,28)
InChIKeyCHLVMMAHSILNBZ-UHFFFAOYSA-N
XLogP2.11
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)propanamide
CID 90518057
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide
CID 121121614
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(4-phenoxyphenyl)propanamide
CID 90517991
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 90517873
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 90517885
N-(3,5-dichlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517965
N-[4-(diethylamino)phenyl]-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517883
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 90517884
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-pyridin-3-ylpropanamide
CID 90517905
2-(3,4-dimethylphenoxy)-N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]propanamide
CID 90538991
N-(5-acetamido-2-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517903
N-[4-(2-acetamidoethoxy)phenyl]-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)propanamide
CID 90517675

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide (CID 90518053) is 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)C(C)n2nc(-n3nc(C)cc3C)ccc2=O)cc1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?
The InChIKey is CHLVMMAHSILNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14-5-7-18(8-6-14)29-12-11-22-21(28)17(4)26-20(27)10-9-19(24-26)25-16(3)13-15(2)23-25/h5-10,13,17H,11-12H2,1-4H3,(H,22,28).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide has a molecular weight of 395.46 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 90518053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).