N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C21H21N7O2 — CID 53369806

IUPACN-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)CCc2nnc3ccc(-n4nc(C)cc4C)nn23)c1
InChIInChI=1S/C21H21N7O2/c1-13-11-14(2)27(25-13)20-8-7-18-23-24-19(28(18)26-20)9-10-21(30)22-17-6-4-5-16(12-17)15(3)29/h4-8,11-12H,9-10H2,1-3H3,(H,22,30)
InChIKeyGNAYXDNSGOXHNI-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.70
Rot. Bonds6

About N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 53369806) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID53369806
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)CCc2nnc3ccc(-n4nc(C)cc4C)nn23)c1
InChIInChI=1S/C21H21N7O2/c1-13-11-14(2)27(25-13)20-8-7-18-23-24-19(28(18)26-20)9-10-21(30)22-17-6-4-5-16(12-17)15(3)29/h4-8,11-12H,9-10H2,1-3H3,(H,22,30)
InChIKeyGNAYXDNSGOXHNI-UHFFFAOYSA-N
XLogP2.70
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
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methyl 4-[3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 53369806) is N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(-n4nc(C)cc4C)nn23)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is GNAYXDNSGOXHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13-11-14(2)27(25-13)20-8-7-18-23-24-19(28(18)26-20)9-10-21(30)22-17-6-4-5-16(12-17)15(3)29/h4-8,11-12H,9-10H2,1-3H3,(H,22,30).
What are the key properties of N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 403.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 53369806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).