2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one

C21H21F3N6O2 — CID 71786183

IUPAC2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one
SMILESCC(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)n1nc(-n2cccn2)ccc1=O
InChIInChI=1S/C21H21F3N6O2/c1-15(30-19(31)7-6-18(26-30)29-9-3-8-25-29)20(32)28-12-10-27(11-13-28)17-5-2-4-16(14-17)21(22,23)24/h2-9,14-15H,10-13H2,1H3
InChIKeyHEVIJWBVIYZSMH-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.36
Rot. Bonds4

About 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one

2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one (PubChem CID 71786183) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one
PubChem CID71786183
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one
SMILESCC(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)n1nc(-n2cccn2)ccc1=O
InChIInChI=1S/C21H21F3N6O2/c1-15(30-19(31)7-6-18(26-30)29-9-3-8-25-29)20(32)28-12-10-27(11-13-28)17-5-2-4-16(14-17)21(22,23)24/h2-9,14-15H,10-13H2,1H3
InChIKeyHEVIJWBVIYZSMH-UHFFFAOYSA-N
XLogP2.36
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one (CID 71786183) is 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one is CC(C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)n1nc(-n2cccn2)ccc1=O.
What is the InChIKey of 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one?
The InChIKey is HEVIJWBVIYZSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-15(30-19(31)7-6-18(26-30)29-9-3-8-25-29)20(32)28-12-10-27(11-13-28)17-5-2-4-16(14-17)21(22,23)24/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one?
2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one has a molecular weight of 446.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one is sourced from PubChem (CID 71786183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).