[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone

C17H17F3N4O — CID 58257827

IUPAC[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone
SMILESCN1CCN(c2cc(C(=O)c3ccccc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C17H17F3N4O/c1-23-7-9-24(10-8-23)14-11-13(16(22-21-14)17(18,19)20)15(25)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyOISULMJCRIZLEC-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.48
Rot. Bonds3

About [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone

[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone (PubChem CID 58257827) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone
PubChem CID58257827
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone
SMILESCN1CCN(c2cc(C(=O)c3ccccc3)c(C(F)(F)F)nn2)CC1
InChIInChI=1S/C17H17F3N4O/c1-23-7-9-24(10-8-23)14-11-13(16(22-21-14)17(18,19)20)15(25)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyOISULMJCRIZLEC-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-(4-methylpiperazin-1-yl)pyridazine-4-carboxylic acid
CID 117102868
benzoic acid;1,4-dimethylpiperazine
CID 166460840
2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
2-benzoyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]benzamide
CID 31008067
6-fluoro-2-(4-methylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 53016826
4-phenyl-6-piperazin-1-yl-3-(trifluoromethyl)pyridazine
CID 24880031
(2-methylpropan-2-yl)oxy-[4-[5-phenyl-6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]methanol
CID 146861860
N-[2-benzoyl-4-(4-methylpiperazin-1-yl)phenyl]-2,2-dimethylpropanamide
CID 18185371
4-[5-(4-bromophenyl)-6-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylic acid
CID 69047075
(4-methyl-6-pyrrolidin-1-yl-3-pyridinyl)-phenylmethanone
CID 102545495
2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]benzamide
CID 113040220
1-methyl-3-(4-methylpiperazin-1-yl)pyrazole-5-carboxylic acid
CID 83864193

Frequently Asked Questions

What is the IUPAC name of [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone?
The IUPAC name of [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone (CID 58257827) is [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone.
What is the SMILES notation for [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone?
The canonical SMILES for [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone is CN1CCN(c2cc(C(=O)c3ccccc3)c(C(F)(F)F)nn2)CC1.
What is the InChIKey of [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone?
The InChIKey is OISULMJCRIZLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-23-7-9-24(10-8-23)14-11-13(16(22-21-14)17(18,19)20)15(25)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone?
[6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone has a molecular weight of 350.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)pyridazin-4-yl]-phenylmethanone is sourced from PubChem (CID 58257827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).