5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one

C16H16F3N3O — CID 29170845

IUPAC5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one
SMILESO=c1cc(N2CCCCC2)cnn1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H16F3N3O/c17-13-8-15(19)14(18)6-11(13)10-22-16(23)7-12(9-20-22)21-4-2-1-3-5-21/h6-9H,1-5,10H2
InChIKeyBCKWAXCZMCNIKK-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.70
Rot. Bonds3

About 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one

5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one (PubChem CID 29170845) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one
PubChem CID29170845
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one
SMILESO=c1cc(N2CCCCC2)cnn1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H16F3N3O/c17-13-8-15(19)14(18)6-11(13)10-22-16(23)7-12(9-20-22)21-4-2-1-3-5-21/h6-9H,1-5,10H2
InChIKeyBCKWAXCZMCNIKK-UHFFFAOYSA-N
XLogP2.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one (CID 29170845) is 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one is O=c1cc(N2CCCCC2)cnn1Cc1cc(F)c(F)cc1F.
What is the InChIKey of 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one?
The InChIKey is BCKWAXCZMCNIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-13-8-15(19)14(18)6-11(13)10-22-16(23)7-12(9-20-22)21-4-2-1-3-5-21/h6-9H,1-5,10H2.
What are the key properties of 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one?
5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one has a molecular weight of 323.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-1-yl-2-[(2,4,5-trifluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 29170845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).