4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C18H20ClF3N4O — CID 133430497

IUPAC4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCN1CCCC(CNc2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c2Cl)C1
InChIInChI=1S/C18H20ClF3N4O/c1-25-7-3-4-12(11-25)9-23-15-10-24-26(17(27)16(15)19)14-6-2-5-13(8-14)18(20,21)22/h2,5-6,8,10,12,23H,3-4,7,9,11H2,1H3
InChIKeyMCUVXNGDZOEBIL-UHFFFAOYSA-N
MW400.83 g/mol
LogP3.66
Rot. Bonds4

About 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 133430497) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID133430497
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC Name4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCN1CCCC(CNc2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c2Cl)C1
InChIInChI=1S/C18H20ClF3N4O/c1-25-7-3-4-12(11-25)9-23-15-10-24-26(17(27)16(15)19)14-6-2-5-13(8-14)18(20,21)22/h2,5-6,8,10,12,23H,3-4,7,9,11H2,1H3
InChIKeyMCUVXNGDZOEBIL-UHFFFAOYSA-N
XLogP3.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 133430497) is 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is CN1CCCC(CNc2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c2Cl)C1.
What is the InChIKey of 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is MCUVXNGDZOEBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O/c1-25-7-3-4-12(11-25)9-23-15-10-24-26(17(27)16(15)19)14-6-2-5-13(8-14)18(20,21)22/h2,5-6,8,10,12,23H,3-4,7,9,11H2,1H3.
What are the key properties of 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 400.83 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1-methylpiperidin-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 133430497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).