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

C53H53F12N9O3 — CID 142362599

IUPAC3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC.CC.CC(F)c1cnn2ccc(-c3ccc(C(F)(F)F)cc3)nc12.COC(C)(C)c1ccc(-c2ccn3ncc(C(F)(F)F)c3n2)cc1.COCc1cc(OC(F)(F)F)ccc1-c1ccn2ncc(C(C)(F)F)c2n1
InChIInChI=1S/C17H14F5N3O2.C17H16F3N3O.C15H11F4N3.2C2H6/c1-16(18,19)13-8-23-25-6-5-14(24-15(13)25)12-4-3-11(27-17(20,21)22)7-10(12)9-26-2;1-16(2,24-3)12-6-4-11(5-7-12)14-8-9-23-15(22-14)13(10-21-23)17(18,19)20;1-9(16)12-8-20-22-7-6-13(21-14(12)22)10-2-4-11(5-3-10)15(17,18)19;2*1-2/h3-8H,9H2,1-2H3;4-10H,1-3H3;2-9H,1H3;2*1-2H3
InChIKeyUVJBIEHWOOUEMS-UHFFFAOYSA-N
MW1092.04 g/mol
LogP15.35
Rot. Bonds10

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

3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 142362599) has the molecular formula C53H53F12N9O3 and a molecular weight of 1092.04 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID142362599
Molecular FormulaC53H53F12N9O3
Molecular Weight1092.04 g/mol
Exact Mass1091.41
IUPAC Name3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCC.CC.CC(F)c1cnn2ccc(-c3ccc(C(F)(F)F)cc3)nc12.COC(C)(C)c1ccc(-c2ccn3ncc(C(F)(F)F)c3n2)cc1.COCc1cc(OC(F)(F)F)ccc1-c1ccn2ncc(C(C)(F)F)c2n1
InChIInChI=1S/C17H14F5N3O2.C17H16F3N3O.C15H11F4N3.2C2H6/c1-16(18,19)13-8-23-25-6-5-14(24-15(13)25)12-4-3-11(27-17(20,21)22)7-10(12)9-26-2;1-16(2,24-3)12-6-4-11(5-7-12)14-8-9-23-15(22-14)13(10-21-23)17(18,19)20;1-9(16)12-8-20-22-7-6-13(21-14(12)22)10-2-4-11(5-3-10)15(17,18)19;2*1-2/h3-8H,9H2,1-2H3;4-10H,1-3H3;2-9H,1H3;2*1-2H3
InChIKeyUVJBIEHWOOUEMS-UHFFFAOYSA-N
XLogP15.35
TPSA118.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.04
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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
7-cyclohexyl-6-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958009
7-cyclohexyl-6-[4-(4-pyridylmethoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958078
6-[4-[4-[2-(1-methyl-1H-pyrazol-5-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 42635876
7-(8-Azabicyclo[3.2.1]oct-3-yl)-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226029
3-(3-Methoxyphenyl)-7-(4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44226241
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879451
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879517
3-(3-methoxyphenyl)-7-(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 46879518
3-(4-fluoro-3-methoxyphenyl)-7-(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 46879519
6-[(2,5-Dimethoxyphenyl)-difluoromethyl]-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 118711408

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 142362599) is 3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CC.CC.CC(F)c1cnn2ccc(-c3ccc(C(F)(F)F)cc3)nc12.COC(C)(C)c1ccc(-c2ccn3ncc(C(F)(F)F)c3n2)cc1.COCc1cc(OC(F)(F)F)ccc1-c1ccn2ncc(C(C)(F)F)c2n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is UVJBIEHWOOUEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O2.C17H16F3N3O.C15H11F4N3.2C2H6/c1-16(18,19)13-8-23-25-6-5-14(24-15(13)25)12-4-3-11(27-17(20,21)22)7-10(12)9-26-2;1-16(2,24-3)12-6-4-11(5-7-12)14-8-9-23-15(22-14)13(10-21-23)17(18,19)20;1-9(16)12-8-20-22-7-6-13(21-14(12)22)10-2-4-11(5-3-10)15(17,18)19;2*1-2/h3-8H,9H2,1-2H3;4-10H,1-3H3;2-9H,1H3;2*1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 1092.04 g/mol, XLogP of 15.35, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;ethane;3-(1-fluoroethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine;5-[4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142362599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).