[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

C21H24N6O — CID 47060299

IUPAC[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1)N1CCCC1
InChIInChI=1S/C21H24N6O/c28-21(26-12-4-5-13-26)17-10-14-25(15-11-17)19-9-8-18-22-23-20(27(18)24-19)16-6-2-1-3-7-16/h1-3,6-9,17H,4-5,10-15H2
InChIKeyAUQPLBOAUNBOEC-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.63
Rot. Bonds3

About [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 47060299) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID47060299
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1)N1CCCC1
InChIInChI=1S/C21H24N6O/c28-21(26-12-4-5-13-26)17-10-14-25(15-11-17)19-9-8-18-22-23-20(27(18)24-19)16-6-2-1-3-7-16/h1-3,6-9,17H,4-5,10-15H2
InChIKeyAUQPLBOAUNBOEC-UHFFFAOYSA-N
XLogP2.63
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783216
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 50783327
1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide
CID 52897739
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 46326774
N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801769
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 47060299) is [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1)N1CCCC1.
What is the InChIKey of [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AUQPLBOAUNBOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c28-21(26-12-4-5-13-26)17-10-14-25(15-11-17)19-9-8-18-22-23-20(27(18)24-19)16-6-2-1-3-7-16/h1-3,6-9,17H,4-5,10-15H2.
What are the key properties of [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 376.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 47060299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).