3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine

C16H12F5N3O — CID 142362562

IUPAC3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine
SMILESCc1cc(OC(F)(F)F)ccc1-c1cnn2ncc(C(C)(F)F)c2c1
InChIInChI=1S/C16H12F5N3O/c1-9-5-11(25-16(19,20)21)3-4-12(9)10-6-14-13(15(2,17)18)8-23-24(14)22-7-10/h3-8H,1-2H3
InChIKeyMJQVOTIWRZAROQ-UHFFFAOYSA-N
MW357.28 g/mol
LogP4.72
Rot. Bonds3

About 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine

3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine (PubChem CID 142362562) has the molecular formula C16H12F5N3O and a molecular weight of 357.28 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine
PubChem CID142362562
Molecular FormulaC16H12F5N3O
Molecular Weight357.28 g/mol
Exact Mass357.09
IUPAC Name3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine
SMILESCc1cc(OC(F)(F)F)ccc1-c1cnn2ncc(C(C)(F)F)c2c1
InChIInChI=1S/C16H12F5N3O/c1-9-5-11(25-16(19,20)21)3-4-12(9)10-6-14-13(15(2,17)18)8-23-24(14)22-7-10/h3-8H,1-2H3
InChIKeyMJQVOTIWRZAROQ-UHFFFAOYSA-N
XLogP4.72
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-b]pyridazine
CID 134541735
N,N-dimethyl-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine-3-carboxamide
CID 134559785
methane;3-[2-methyl-4-(trifluoromethoxy)phenyl]imidazo[1,5-b]pyridazine
CID 160912434
3-methyl-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine
CID 142362632
1,3-dimethyl-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazole
CID 134543652
6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 134543915
[1-[[4-[2-methyl-4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrazol-4-yl]methanol
CID 166351969
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
methane;7-[2-methyl-4-(trifluoromethoxy)phenyl]imidazo[1,5-c]pyrimidine
CID 160502176
amino 3-[5-[2-methyl-4-(trifluoromethoxy)phenyl]pyridazin-3-yl]propanoate
CID 155645798
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
6-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 134555663

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine?
The IUPAC name of 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine (CID 142362562) is 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine is Cc1cc(OC(F)(F)F)ccc1-c1cnn2ncc(C(C)(F)F)c2c1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine?
The InChIKey is MJQVOTIWRZAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O/c1-9-5-11(25-16(19,20)21)3-4-12(9)10-6-14-13(15(2,17)18)8-23-24(14)22-7-10/h3-8H,1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine?
3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine has a molecular weight of 357.28 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine is sourced from PubChem (CID 142362562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).