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

C24H27N7O — CID 139311439

IUPAC3-(3-benzylazetidin-1-yl)-1-[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)c1C(=O)CCN1CC(Cc2ccccc2)C1
InChIInChI=1S/C24H27N7O/c1-16-24(17(2)30(27-16)23-10-9-22-26-25-18(3)31(22)28-23)21(32)11-12-29-14-20(15-29)13-19-7-5-4-6-8-19/h4-10,20H,11-15H2,1-3H3
InChIKeyPCRXDNFOZLARMS-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.98
Rot. Bonds7

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

3-(3-benzylazetidin-1-yl)-1-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one (PubChem CID 139311439) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-(3-benzylazetidin-1-yl)-1-[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 Name3-(3-benzylazetidin-1-yl)-1-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
PubChem CID139311439
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name3-(3-benzylazetidin-1-yl)-1-[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)c1C(=O)CCN1CC(Cc2ccccc2)C1
InChIInChI=1S/C24H27N7O/c1-16-24(17(2)30(27-16)23-10-9-22-26-25-18(3)31(22)28-23)21(32)11-12-29-14-20(15-29)13-19-7-5-4-6-8-19/h4-10,20H,11-15H2,1-3H3
InChIKeyPCRXDNFOZLARMS-UHFFFAOYSA-N
XLogP2.98
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[(3-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one
CID 134349001
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
1-(3-benzylpyrrolidin-1-yl)-3-[1-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 174246618
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
6-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 139524458
1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 42654286
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine
CID 157430403
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoic acid;3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(pyridin-2-ylmethyl)piperidin-1-yl]propan-1-one;methane;2-(piperidin-4-ylmethyl)pyridine
CID 157067836
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]-N-(3,5-dimethylphenyl)propanamide
CID 53009115
3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135658804

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylazetidin-1-yl)-1-[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 3-(3-benzylazetidin-1-yl)-1-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one (CID 139311439) is 3-(3-benzylazetidin-1-yl)-1-[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 3-(3-benzylazetidin-1-yl)-1-[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 3-(3-benzylazetidin-1-yl)-1-[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)c1C(=O)CCN1CC(Cc2ccccc2)C1.
What is the InChIKey of 3-(3-benzylazetidin-1-yl)-1-[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 PCRXDNFOZLARMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-16-24(17(2)30(27-16)23-10-9-22-26-25-18(3)31(22)28-23)21(32)11-12-29-14-20(15-29)13-19-7-5-4-6-8-19/h4-10,20H,11-15H2,1-3H3.
What are the key properties of 3-(3-benzylazetidin-1-yl)-1-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one?
3-(3-benzylazetidin-1-yl)-1-[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 429.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylazetidin-1-yl)-1-[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 139311439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).