3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one

C22H31N7O — CID 134354786

IUPAC3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one
SMILESCc1nn(-c2ccc3nnc(C(C)C)n3n2)c(C)c1CCC(=O)N1CCC(C)(C)C1
InChIInChI=1S/C22H31N7O/c1-14(2)21-24-23-18-8-9-19(26-29(18)21)28-16(4)17(15(3)25-28)7-10-20(30)27-12-11-22(5,6)13-27/h8-9,14H,7,10-13H2,1-6H3
InChIKeyXGXUONYXDGIAAG-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.24
Rot. Bonds5

About 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one

3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one (PubChem CID 134354786) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one
PubChem CID134354786
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one
SMILESCc1nn(-c2ccc3nnc(C(C)C)n3n2)c(C)c1CCC(=O)N1CCC(C)(C)C1
InChIInChI=1S/C22H31N7O/c1-14(2)21-24-23-18-8-9-19(26-29(18)21)28-16(4)17(15(3)25-28)7-10-20(30)27-12-11-22(5,6)13-27/h8-9,14H,7,10-13H2,1-6H3
InChIKeyXGXUONYXDGIAAG-UHFFFAOYSA-N
XLogP3.24
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one with MolForge

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Related Compounds

3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 134354881
1-(3-benzyl-3-methylpyrrolidin-1-yl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
CID 139512843
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 139510303
4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid
CID 139510481
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 53093197
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 139512801
1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
CID 134354897
1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one
CID 20946910
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one
CID 134349001
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139510419
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne
CID 158975537
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139510328

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one (CID 134354786) is 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one is Cc1nn(-c2ccc3nnc(C(C)C)n3n2)c(C)c1CCC(=O)N1CCC(C)(C)C1.
What is the InChIKey of 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one?
The InChIKey is XGXUONYXDGIAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-14(2)21-24-23-18-8-9-19(26-29(18)21)28-16(4)17(15(3)25-28)7-10-20(30)27-12-11-22(5,6)13-27/h8-9,14H,7,10-13H2,1-6H3.
What are the key properties of 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one?
3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one has a molecular weight of 409.54 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-(3,3-dimethylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 134354786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).