4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C18H14ClF3N4O2 — CID 75393532

IUPAC4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCN(Cc1cccc(O)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C18H14ClF3N4O2/c1-25(10-11-3-2-4-13(27)7-11)14-9-24-26(17(28)16(14)19)15-6-5-12(8-23-15)18(20,21)22/h2-9,27H,10H2,1H3
InChIKeyZMMYQNMCYHCTHO-UHFFFAOYSA-N
MW410.78 g/mol
LogP3.64
Rot. Bonds4

About 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 75393532) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID75393532
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC Name4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCN(Cc1cccc(O)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C18H14ClF3N4O2/c1-25(10-11-3-2-4-13(27)7-11)14-9-24-26(17(28)16(14)19)15-6-5-12(8-23-15)18(20,21)22/h2-9,27H,10H2,1H3
InChIKeyZMMYQNMCYHCTHO-UHFFFAOYSA-N
XLogP3.64
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Chloro-5-(3,5-dimethylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 17570296
4-Chloro-5-(2,3-dimethylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 17570299
4-Chloro-5-[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 17437398
4-Chloro-5-(4-ethylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 17570297
4-Chloro-5-(3-propan-2-ylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 18281976
4-Chloro-5-(2,5-dimethylphenoxy)-2-[5-(trifluoromethyl)pyridin-2-yl]pyridazin-3-one
CID 24507846
4-Chloro-5-[3-(hydroxymethyl)anilino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24507993
4-Chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 24621004
4-Chloro-5-[[4-(difluoromethoxy)phenyl]methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 26436668
4-Chloro-5-[2-(2-fluorophenoxy)ethyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 26448244
4-Chloro-5-(3,4-dimethylphenoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 36339445
4-chloro-5-[[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 40790546

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 75393532) is 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CN(Cc1cccc(O)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is ZMMYQNMCYHCTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-25(10-11-3-2-4-13(27)7-11)14-9-24-26(17(28)16(14)19)15-6-5-12(8-23-15)18(20,21)22/h2-9,27H,10H2,1H3.
What are the key properties of 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 410.78 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-hydroxyphenyl)methyl-methylamino]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 75393532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).