6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C17H15F3N4O4 — CID 66850153

IUPAC6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)nn1
InChIInChI=1S/C17H15F3N4O4/c18-17(19,20)28-13-4-2-1-3-11(13)15(25)24-9-7-23(8-10-24)14-6-5-12(16(26)27)21-22-14/h1-6H,7-10H2,(H,26,27)
InChIKeyPATFGTPDXJCKCV-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.04
Rot. Bonds4

About 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 66850153) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID66850153
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC Name6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)nn1
InChIInChI=1S/C17H15F3N4O4/c18-17(19,20)28-13-4-2-1-3-11(13)15(25)24-9-7-23(8-10-24)14-6-5-12(16(26)27)21-22-14/h1-6H,7-10H2,(H,26,27)
InChIKeyPATFGTPDXJCKCV-UHFFFAOYSA-N
XLogP2.04
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122334401
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122341284
[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122339279
[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122347680
6-[4-[2-(trifluoromethyl)furan-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66849700
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
6-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850025
hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 174505043
N-(2,2-difluoro-2-phenylethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012136
[4-(6-phenoxypyridazin-3-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 30774042
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 66850153) is 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)nn1.
What is the InChIKey of 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is PATFGTPDXJCKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c18-17(19,20)28-13-4-2-1-3-11(13)15(25)24-9-7-23(8-10-24)14-6-5-12(16(26)27)21-22-14/h1-6H,7-10H2,(H,26,27).
What are the key properties of 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 396.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 66850153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).