3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

C18H19F3N4O2 — CID 119483274

IUPAC3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(CN)C2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c1-11-8-15(26)16(17(27)24-7-6-12(9-22)10-24)23-25(11)14-5-3-2-4-13(14)18(19,20)21/h2-5,8,12H,6-7,9-10,22H2,1H3
InChIKeyVHPCDXHALFFDOV-UHFFFAOYSA-N
MW380.37 g/mol
LogP1.98
Rot. Bonds3

About 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 119483274) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID119483274
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCC(CN)C2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c1-11-8-15(26)16(17(27)24-7-6-12(9-22)10-24)23-25(11)14-5-3-2-4-13(14)18(19,20)21/h2-5,8,12H,6-7,9-10,22H2,1H3
InChIKeyVHPCDXHALFFDOV-UHFFFAOYSA-N
XLogP1.98
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (CID 119483274) is 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCC(CN)C2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is VHPCDXHALFFDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-11-8-15(26)16(17(27)24-7-6-12(9-22)10-24)23-25(11)14-5-3-2-4-13(14)18(19,20)21/h2-5,8,12H,6-7,9-10,22H2,1H3.
What are the key properties of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 380.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 119483274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).