3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid

C17H10F3N3O3 — CID 138634201

IUPAC3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)14-7-6-10(9-21-14)13-8-12(16(25)26)15(24)23(22-13)11-4-2-1-3-5-11/h1-9H,(H,25,26)
InChIKeyDMMJSFAAGGWDDO-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.01
Rot. Bonds3

About 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid

3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid (PubChem CID 138634201) has the molecular formula C17H10F3N3O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid
PubChem CID138634201
Molecular FormulaC17H10F3N3O3
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)14-7-6-10(9-21-14)13-8-12(16(25)26)15(24)23(22-13)11-4-2-1-3-5-11/h1-9H,(H,25,26)
InChIKeyDMMJSFAAGGWDDO-UHFFFAOYSA-N
XLogP3.01
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 138634234
ethyl 2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylate
CID 142411152
N-[(1S)-1-cyano-2-hydroxyethyl]-2-(5-fluoro-3-pyridinyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 153406704
2-(5-fluoro-3-pyridinyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 142410895
2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 148614049
1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 22250323
2-(5-fluoro-3-pyridinyl)-N-(2-hydroxycyclopentyl)-3-oxo-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxamide
CID 155351322
2-[2-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid
CID 118577213
6-cyclopropyl-3-oxo-2-phenylpyridazine-4-carboxylic acid
CID 130447771
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid
CID 140555411
6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118008383
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid;hydrochloride
CID 140555410

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid?
The IUPAC name of 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid (CID 138634201) is 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid is O=C(O)c1cc(-c2ccc(C(F)(F)F)nc2)nn(-c2ccccc2)c1=O.
What is the InChIKey of 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid?
The InChIKey is DMMJSFAAGGWDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3/c18-17(19,20)14-7-6-10(9-21-14)13-8-12(16(25)26)15(24)23(22-13)11-4-2-1-3-5-11/h1-9H,(H,25,26).
What are the key properties of 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid?
3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid has a molecular weight of 361.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 138634201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).