4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one

C11H15F3N4O — CID 114391986

IUPAC4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one
SMILESO=c1cc(NCC2CCN(CC(F)(F)F)C2)cn[nH]1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)7-18-2-1-8(6-18)4-15-9-3-10(19)17-16-5-9/h3,5,8H,1-2,4,6-7H2,(H2,15,17,19)
InChIKeyZHUSEEMQWDGGJM-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.07
Rot. Bonds4

About 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one

4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one (PubChem CID 114391986) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one
PubChem CID114391986
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one
SMILESO=c1cc(NCC2CCN(CC(F)(F)F)C2)cn[nH]1
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)7-18-2-1-8(6-18)4-15-9-3-10(19)17-16-5-9/h3,5,8H,1-2,4,6-7H2,(H2,15,17,19)
InChIKeyZHUSEEMQWDGGJM-UHFFFAOYSA-N
XLogP1.07
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one (CID 114391986) is 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one is O=c1cc(NCC2CCN(CC(F)(F)F)C2)cn[nH]1.
What is the InChIKey of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one?
The InChIKey is ZHUSEEMQWDGGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c12-11(13,14)7-18-2-1-8(6-18)4-15-9-3-10(19)17-16-5-9/h3,5,8H,1-2,4,6-7H2,(H2,15,17,19).
What are the key properties of 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one?
4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one has a molecular weight of 276.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 114391986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).