3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide

C22H25N7O — CID 53093168

IUPAC3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCc2c(C)nn(-c3ccc4nnc(C)n4n3)c2C)c1C
InChIInChI=1S/C22H25N7O/c1-13-7-6-8-19(14(13)2)23-22(30)12-9-18-15(3)26-28(16(18)4)21-11-10-20-25-24-17(5)29(20)27-21/h6-8,10-11H,9,12H2,1-5H3,(H,23,30)
InChIKeyHXRUTCBZZJQYIQ-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.42
Rot. Bonds5

About 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide (PubChem CID 53093168) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide
PubChem CID53093168
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCc2c(C)nn(-c3ccc4nnc(C)n4n3)c2C)c1C
InChIInChI=1S/C22H25N7O/c1-13-7-6-8-19(14(13)2)23-22(30)12-9-18-15(3)26-28(16(18)4)21-11-10-20-25-24-17(5)29(20)27-21/h6-8,10-11H,9,12H2,1-5H3,(H,23,30)
InChIKeyHXRUTCBZZJQYIQ-UHFFFAOYSA-N
XLogP3.42
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide (CID 53093168) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide is Cc1cccc(NC(=O)CCc2c(C)nn(-c3ccc4nnc(C)n4n3)c2C)c1C.
What is the InChIKey of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide?
The InChIKey is HXRUTCBZZJQYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-13-7-6-8-19(14(13)2)23-22(30)12-9-18-15(3)26-28(16(18)4)21-11-10-20-25-24-17(5)29(20)27-21/h6-8,10-11H,9,12H2,1-5H3,(H,23,30).
What are the key properties of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide?
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide has a molecular weight of 403.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(2,3-dimethylphenyl)propanamide is sourced from PubChem (CID 53093168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).