2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one

C20H21F3N4O2 — CID 17458550

IUPAC2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
SMILESO=C(C1CC1)N1CCN(Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)CC1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)16-12-17(14-4-2-1-3-5-14)24-27(19(16)29)13-25-8-10-26(11-9-25)18(28)15-6-7-15/h1-5,12,15H,6-11,13H2
InChIKeySDIVGUBSLSPCRA-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.44
Rot. Bonds4

About 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one

2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 17458550) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID17458550
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
SMILESO=C(C1CC1)N1CCN(Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)CC1
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)16-12-17(14-4-2-1-3-5-14)24-27(19(16)29)13-25-8-10-26(11-9-25)18(28)15-6-7-15/h1-5,12,15H,6-11,13H2
InChIKeySDIVGUBSLSPCRA-UHFFFAOYSA-N
XLogP2.44
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one (CID 17458550) is 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one is O=C(C1CC1)N1CCN(Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)CC1.
What is the InChIKey of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is SDIVGUBSLSPCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c21-20(22,23)16-12-17(14-4-2-1-3-5-14)24-27(19(16)29)13-25-8-10-26(11-9-25)18(28)15-6-7-15/h1-5,12,15H,6-11,13H2.
What are the key properties of 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 406.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 17458550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).