4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol

C20H11F6N3O2 — CID 135457889

IUPAC4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C20H11F6N3O2/c21-19(22,23)14-9-15(20(24,25)26)29-18(27-14)16(10-1-5-12(30)6-2-10)17(28-29)11-3-7-13(31)8-4-11/h1-9,30-31H
InChIKeyVEKHAWLAUFKERN-UHFFFAOYSA-N
MW439.32 g/mol
LogP5.51
Rot. Bonds2

About 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol

4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 135457889) has the molecular formula C20H11F6N3O2 and a molecular weight of 439.32 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
PubChem CID135457889
Molecular FormulaC20H11F6N3O2
Molecular Weight439.32 g/mol
Exact Mass439.08
IUPAC Name4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C20H11F6N3O2/c21-19(22,23)14-9-15(20(24,25)26)29-18(27-14)16(10-1-5-12(30)6-2-10)17(28-29)11-3-7-13(31)8-4-11/h1-9,30-31H
InChIKeyVEKHAWLAUFKERN-UHFFFAOYSA-N
XLogP5.51
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.32
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The IUPAC name of 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 135457889) is 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol is Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The InChIKey is VEKHAWLAUFKERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O2/c21-19(22,23)14-9-15(20(24,25)26)29-18(27-14)16(10-1-5-12(30)6-2-10)17(28-29)11-3-7-13(31)8-4-11/h1-9,30-31H.
What are the key properties of 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol has a molecular weight of 439.32 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenol is sourced from PubChem (CID 135457889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).