2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one

C21H24N8O — CID 126916152

IUPAC2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1CCN1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H24N8O/c30-21-7-6-20(28-9-3-8-22-28)25-29(21)15-14-26-10-12-27(13-11-26)16-19-23-17-4-1-2-5-18(17)24-19/h1-9H,10-16H2,(H,23,24)
InChIKeyRPVQCVDAUXPPSQ-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.12
Rot. Bonds6

About 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one

2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one (PubChem CID 126916152) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
PubChem CID126916152
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=c1ccc(-n2cccn2)nn1CCN1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H24N8O/c30-21-7-6-20(28-9-3-8-22-28)25-29(21)15-14-26-10-12-27(13-11-26)16-19-23-17-4-1-2-5-18(17)24-19/h1-9H,10-16H2,(H,23,24)
InChIKeyRPVQCVDAUXPPSQ-UHFFFAOYSA-N
XLogP1.12
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916069
2-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916157
2-[2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916224
2-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916132
6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916286
5-[4-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 126916272
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-[2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916136
2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11289781
6-pyrazol-1-yl-2-[[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126864466
2-[4-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126916281
2-[2-[4-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916107

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one (CID 126916152) is 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one is O=c1ccc(-n2cccn2)nn1CCN1CCN(Cc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
The InChIKey is RPVQCVDAUXPPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c30-21-7-6-20(28-9-3-8-22-28)25-29(21)15-14-26-10-12-27(13-11-26)16-19-23-17-4-1-2-5-18(17)24-19/h1-9H,10-16H2,(H,23,24).
What are the key properties of 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one has a molecular weight of 404.48 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one is sourced from PubChem (CID 126916152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).