4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol

C21H13F6N3O — CID 142401384

IUPAC4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol
SMILESCCc1nn2cnc(-c3ccc(F)c(C(F)(F)F)c3)cc2c1-c1c(F)cc(O)cc1F
InChIInChI=1S/C21H13F6N3O/c1-2-16-20(19-14(23)6-11(31)7-15(19)24)18-8-17(28-9-30(18)29-16)10-3-4-13(22)12(5-10)21(25,26)27/h3-9,31H,2H2,1H3
InChIKeyIPSITBNYYOQLEV-UHFFFAOYSA-N
MW437.34 g/mol
LogP5.77
Rot. Bonds3

About 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol

4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol (PubChem CID 142401384) has the molecular formula C21H13F6N3O and a molecular weight of 437.34 g/mol. Its IUPAC name is 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol.

Molecular Properties

Compound Name4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol
PubChem CID142401384
Molecular FormulaC21H13F6N3O
Molecular Weight437.34 g/mol
Exact Mass437.10
IUPAC Name4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol
SMILESCCc1nn2cnc(-c3ccc(F)c(C(F)(F)F)c3)cc2c1-c1c(F)cc(O)cc1F
InChIInChI=1S/C21H13F6N3O/c1-2-16-20(19-14(23)6-11(31)7-15(19)24)18-8-17(28-9-30(18)29-16)10-3-4-13(22)12(5-10)21(25,26)27/h3-9,31H,2H2,1H3
InChIKeyIPSITBNYYOQLEV-UHFFFAOYSA-N
XLogP5.77
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol?
The IUPAC name of 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol (CID 142401384) is 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol.
What is the SMILES notation for 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol?
The canonical SMILES for 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol is CCc1nn2cnc(-c3ccc(F)c(C(F)(F)F)c3)cc2c1-c1c(F)cc(O)cc1F.
What is the InChIKey of 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol?
The InChIKey is IPSITBNYYOQLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3O/c1-2-16-20(19-14(23)6-11(31)7-15(19)24)18-8-17(28-9-30(18)29-16)10-3-4-13(22)12(5-10)21(25,26)27/h3-9,31H,2H2,1H3.
What are the key properties of 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol?
4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol has a molecular weight of 437.34 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazolo[1,5-c]pyrimidin-3-yl]-3,5-difluorophenol is sourced from PubChem (CID 142401384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).