3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C33H27F11N6O2 — CID 142362611

IUPAC3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC.Cc1cc(-c2ccn3ncc(C(C)(F)F)c3n2)ccc1OC(F)(F)F.Cc1cc(OC(F)(F)F)ccc1-c1ccn2ncc(C(F)(F)F)c2n1
InChIInChI=1S/C16H12F5N3O.C15H9F6N3O.C2H6/c1-9-7-10(3-4-13(9)25-16(19,20)21)12-5-6-24-14(23-12)11(8-22-24)15(2,17)18;1-8-6-9(25-15(19,20)21)2-3-10(8)12-4-5-24-13(23-12)11(7-22-24)14(16,17)18;1-2/h3-8H,1-2H3;2-7H,1H3;1-2H3
InChIKeyIJEWSRLKXSCLLH-UHFFFAOYSA-N
MW748.60 g/mol
LogP10.36
Rot. Bonds5

About 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 142362611) has the molecular formula C33H27F11N6O2 and a molecular weight of 748.60 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID142362611
Molecular FormulaC33H27F11N6O2
Molecular Weight748.60 g/mol
Exact Mass748.20
IUPAC Name3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC.Cc1cc(-c2ccn3ncc(C(C)(F)F)c3n2)ccc1OC(F)(F)F.Cc1cc(OC(F)(F)F)ccc1-c1ccn2ncc(C(F)(F)F)c2n1
InChIInChI=1S/C16H12F5N3O.C15H9F6N3O.C2H6/c1-9-7-10(3-4-13(9)25-16(19,20)21)12-5-6-24-14(23-12)11(8-22-24)15(2,17)18;1-8-6-9(25-15(19,20)21)2-3-10(8)12-4-5-24-13(23-12)11(7-22-24)14(16,17)18;1-2/h3-8H,1-2H3;2-7H,1H3;1-2H3
InChIKeyIJEWSRLKXSCLLH-UHFFFAOYSA-N
XLogP10.36
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.60
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

Mak-683
CID 121412508
6-(4-Methoxyphenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 5329457
6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329458
Methyl substituted pyrazole, 28
CID 23648676
ML347
CID 44577753
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44223357
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
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
(2S)-1-[2-(difluoromethyl)-4-pyrazolo[1,5-a]pyrimidin-7-ylphenoxy]-2,4-dimethylpentan-2-amine
CID 135284803
6-(4-benzyloxyphenyl)-7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15957966
7-cyclohexyl-6-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958009

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 142362611) is 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CC.Cc1cc(-c2ccn3ncc(C(C)(F)F)c3n2)ccc1OC(F)(F)F.Cc1cc(OC(F)(F)F)ccc1-c1ccn2ncc(C(F)(F)F)c2n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is IJEWSRLKXSCLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O.C15H9F6N3O.C2H6/c1-9-7-10(3-4-13(9)25-16(19,20)21)12-5-6-24-14(23-12)11(8-22-24)15(2,17)18;1-8-6-9(25-15(19,20)21)2-3-10(8)12-4-5-24-13(23-12)11(7-22-24)14(16,17)18;1-2/h3-8H,1-2H3;2-7H,1H3;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 748.60 g/mol, XLogP of 10.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142362611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).