6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine

C23H22F3N3O5 — CID 177015268

IUPAC6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(-c2ccc(C(=O)O)nn2)cc1.FC(F)(F)c1cccc(OC2CCCOC2)n1
InChIInChI=1S/C12H10N2O3.C11H12F3NO2/c1-17-9-4-2-8(3-5-9)10-6-7-11(12(15)16)14-13-10;12-11(13,14)9-4-1-5-10(15-9)17-8-3-2-6-16-7-8/h2-7H,1H3,(H,15,16);1,4-5,8H,2-3,6-7H2
InChIKeyDZBRRIIQFPYNMO-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.51
Rot. Bonds5

About 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine

6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine (PubChem CID 177015268) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine
PubChem CID177015268
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine
SMILESCOc1ccc(-c2ccc(C(=O)O)nn2)cc1.FC(F)(F)c1cccc(OC2CCCOC2)n1
InChIInChI=1S/C12H10N2O3.C11H12F3NO2/c1-17-9-4-2-8(3-5-9)10-6-7-11(12(15)16)14-13-10;12-11(13,14)9-4-1-5-10(15-9)17-8-3-2-6-16-7-8/h2-7H,1H3,(H,15,16);1,4-5,8H,2-3,6-7H2
InChIKeyDZBRRIIQFPYNMO-UHFFFAOYSA-N
XLogP4.51
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-Phenoxyphenyl)-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylic acid
CID 145967655
6-(4-Phenylmethoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyridine-2-carboxylic acid
CID 145968358
4,6-Bis(4-propan-2-yloxyphenyl)pyridine-2-carboxylic acid
CID 145971153
6-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
CID 11362994
6-(4-(Benzyloxy)-2-fluorophenyl)-3-fluoropicolinic acid
CID 59226516
6-(4-(Benzyloxy)-2-fluorophenyl)-5-fluoropicolinic acid
CID 59226618
6-(2,6-Difluoro-4-(2-methoxyethoxy)phenyl)-5-fluoropicolinic acid
CID 66652317
6-[4-[4-(Trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxylic acid
CID 68076770
6-[2,6-Difluoro-4-(oxan-4-yloxy)phenyl]pyridine-2-carboxylic acid
CID 68292935
methyl 6-(2,6-difluoro-4-(tetrahydro-2H-pyran-4-yloxy)phenyl)picolinate
CID 68292936
6-[2,6-difluoro-4-[(3S)-oxan-3-yl]oxyphenyl]-5-fluoropyridine-2-carboxylic acid
CID 70654506
6-[2,6-Difluoro-4-(tetrahydro-2H-pyran-3-yloxy)phenyl]-5-fluoropyridine-2-carboxylic acid
CID 70654508

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine?
The IUPAC name of 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine (CID 177015268) is 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine is COc1ccc(-c2ccc(C(=O)O)nn2)cc1.FC(F)(F)c1cccc(OC2CCCOC2)n1.
What is the InChIKey of 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine?
The InChIKey is DZBRRIIQFPYNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3.C11H12F3NO2/c1-17-9-4-2-8(3-5-9)10-6-7-11(12(15)16)14-13-10;12-11(13,14)9-4-1-5-10(15-9)17-8-3-2-6-16-7-8/h2-7H,1H3,(H,15,16);1,4-5,8H,2-3,6-7H2.
What are the key properties of 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine?
6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine has a molecular weight of 477.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)pyridazine-3-carboxylic acid;2-(oxan-3-yloxy)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 177015268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).