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

C26H31N7O — CID 139512843

IUPAC1-(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
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(C)(Cc2ccccc2)C1
InChIInChI=1S/C26H31N7O/c1-18-22(19(2)32(29-18)24-12-11-23-28-27-20(3)33(23)30-24)10-13-25(34)31-15-14-26(4,17-31)16-21-8-6-5-7-9-21/h5-9,11-12H,10,13-17H2,1-4H3
InChIKeyIZLMBXFAYUVLLD-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.65
Rot. Bonds6

About 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

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 (PubChem CID 139512843) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID139512843
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name1-(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
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(C)(Cc2ccccc2)C1
InChIInChI=1S/C26H31N7O/c1-18-22(19(2)32(29-18)24-12-11-23-28-27-20(3)33(23)30-24)10-13-25(34)31-15-14-26(4,17-31)16-21-8-6-5-7-9-21/h5-9,11-12H,10,13-17H2,1-4H3
InChIKeyIZLMBXFAYUVLLD-UHFFFAOYSA-N
XLogP3.65
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 139510303
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-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139510328
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-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 53093197
1-[4-[(2-chloro-3-isocyanophenyl)methyl]piperazin-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 155767306
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(C)(Cc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is IZLMBXFAYUVLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-18-22(19(2)32(29-18)24-12-11-23-28-27-20(3)33(23)30-24)10-13-25(34)31-15-14-26(4,17-31)16-21-8-6-5-7-9-21/h5-9,11-12H,10,13-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 457.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139512843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).