5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine

C29H17F11N6O2 — CID 142362613

IUPAC5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine
SMILESCc1cc(OC(F)(F)F)ccc1-c1cnn2nccc2c1.FC(F)(F)Oc1ccc(-c2cc3c(C(F)(F)C(F)(F)F)cnn3cn2)cc1
InChIInChI=1S/C15H7F8N3O.C14H10F3N3O/c16-13(17,14(18,19)20)10-6-25-26-7-24-11(5-12(10)26)8-1-3-9(4-2-8)27-15(21,22)23;1-9-6-12(21-14(15,16)17)2-3-13(9)10-7-11-4-5-18-20(11)19-8-10/h1-7H;2-8H,1H3
InChIKeyRCIAFZVOUFPRKO-UHFFFAOYSA-N
MW690.47 g/mol
LogP8.55
Rot. Bonds5

About 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine

5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine (PubChem CID 142362613) has the molecular formula C29H17F11N6O2 and a molecular weight of 690.47 g/mol. Its IUPAC name is 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine
PubChem CID142362613
Molecular FormulaC29H17F11N6O2
Molecular Weight690.47 g/mol
Exact Mass690.12
IUPAC Name5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine
SMILESCc1cc(OC(F)(F)F)ccc1-c1cnn2nccc2c1.FC(F)(F)Oc1ccc(-c2cc3c(C(F)(F)C(F)(F)F)cnn3cn2)cc1
InChIInChI=1S/C15H7F8N3O.C14H10F3N3O/c16-13(17,14(18,19)20)10-6-25-26-7-24-11(5-12(10)26)8-1-3-9(4-2-8)27-15(21,22)23;1-9-6-12(21-14(15,16)17)2-3-13(9)10-7-11-4-5-18-20(11)19-8-10/h1-7H;2-8H,1H3
InChIKeyRCIAFZVOUFPRKO-UHFFFAOYSA-N
XLogP8.55
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.47
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine with MolForge

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Related Compounds

4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-1H-pyrazolo[4,3-c]pyridine
CID 74223726
Pyrazolo[1,5-b]pyridazine deriv. 33
CID 6539375
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 6539389
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Methyl substituted pyrazole, 28
CID 23648676
ML347
CID 44577753
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44223357
3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
4-(azetidin-1-yl)-5-[5-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181883
4-(Azetidin-1-yl)-5-[5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181996

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine?
The IUPAC name of 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine (CID 142362613) is 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine.
What is the SMILES notation for 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine?
The canonical SMILES for 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine is Cc1cc(OC(F)(F)F)ccc1-c1cnn2nccc2c1.FC(F)(F)Oc1ccc(-c2cc3c(C(F)(F)C(F)(F)F)cnn3cn2)cc1.
What is the InChIKey of 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine?
The InChIKey is RCIAFZVOUFPRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F8N3O.C14H10F3N3O/c16-13(17,14(18,19)20)10-6-25-26-7-24-11(5-12(10)26)8-1-3-9(4-2-8)27-15(21,22)23;1-9-6-12(21-14(15,16)17)2-3-13(9)10-7-11-4-5-18-20(11)19-8-10/h1-7H;2-8H,1H3.
What are the key properties of 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine?
5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine has a molecular weight of 690.47 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-b]pyridazine;3-(1,1,2,2,2-pentafluoroethyl)-5-[4-(trifluoromethoxy)phenyl]pyrazolo[1,5-c]pyrimidine is sourced from PubChem (CID 142362613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).