6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one

C21H21F3N6O2 — CID 126916286

IUPAC6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(CCn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)17-5-2-1-4-16(17)20(32)28-13-10-27(11-14-28)12-15-30-19(31)7-6-18(26-30)29-9-3-8-25-29/h1-9H,10-15H2
InChIKeyLCAZYYWBHXVRST-UHFFFAOYSA-N
MW446.43 g/mol
LogP1.91
Rot. Bonds5

About 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one

6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126916286) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126916286
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(CCn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C21H21F3N6O2/c22-21(23,24)17-5-2-1-4-16(17)20(32)28-13-10-27(11-14-28)12-15-30-19(31)7-6-18(26-30)29-9-3-8-25-29/h1-9H,10-15H2
InChIKeyLCAZYYWBHXVRST-UHFFFAOYSA-N
XLogP1.91
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916107
6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126863355
2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916097
2-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916157
2-[2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916152
2-[2-[4-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916214
2-phenyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-one
CID 53081858
[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 77085773
2-[2-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 126916186
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-pyrazol-1-ylpyridazin-3-one
CID 90517215
5-[4-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 126916272

Frequently Asked Questions

What is the IUPAC name of 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one (CID 126916286) is 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one is O=C(c1ccccc1C(F)(F)F)N1CCN(CCn2nc(-n3cccn3)ccc2=O)CC1.
What is the InChIKey of 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is LCAZYYWBHXVRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-21(23,24)17-5-2-1-4-16(17)20(32)28-13-10-27(11-14-28)12-15-30-19(31)7-6-18(26-30)29-9-3-8-25-29/h1-9H,10-15H2.
What are the key properties of 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one?
6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 446.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrazol-1-yl-2-[2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126916286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).