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

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Related Compounds

4-chloro-5-[(3,5-dimethylpyrazolidin-4-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133306073
N-[[1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]piperidin-3-yl]methyl]acetamide
CID 133274906
4-chloro-5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133454205
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 71862867
4-chloro-5-[[(2R)-1-hydroxybutan-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133434647
4-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 112839885
(2S)-1-[5-chloro-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrrolidine-2-carboxylic acid
CID 122059819
4-chloro-5-(3-methylsulfanylazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133394997
4-chloro-5-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133445252
4-chloro-2-(4-nitrophenyl)-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazin-3-one
CID 133371476
5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133301471

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).