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

C24H20F6N4O2 — CID 135547715

IUPAC4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol
SMILESCN(C)CCOc1ccc(-c2c(-c3ccc(O)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIInChI=1S/C24H20F6N4O2/c1-33(2)11-12-36-17-9-5-14(6-10-17)20-21(15-3-7-16(35)8-4-15)32-34-19(24(28,29)30)13-18(23(25,26)27)31-22(20)34/h3-10,13,35H,11-12H2,1-2H3
InChIKeyXFPSQRFNGMCQFG-UHFFFAOYSA-N
MW510.44 g/mol
LogP5.75
Rot. Bonds6

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

4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol (PubChem CID 135547715) has the molecular formula C24H20F6N4O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol
PubChem CID135547715
Molecular FormulaC24H20F6N4O2
Molecular Weight510.44 g/mol
Exact Mass510.15
IUPAC Name4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol
SMILESCN(C)CCOc1ccc(-c2c(-c3ccc(O)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1
InChIInChI=1S/C24H20F6N4O2/c1-33(2)11-12-36-17-9-5-14(6-10-17)20-21(15-3-7-16(35)8-4-15)32-34-19(24(28,29)30)13-18(23(25,26)27)31-22(20)34/h3-10,13,35H,11-12H2,1-2H3
InChIKeyXFPSQRFNGMCQFG-UHFFFAOYSA-N
XLogP5.75
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol?
The IUPAC name of 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol (CID 135547715) is 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol?
The canonical SMILES for 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol is CN(C)CCOc1ccc(-c2c(-c3ccc(O)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1.
What is the InChIKey of 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol?
The InChIKey is XFPSQRFNGMCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N4O2/c1-33(2)11-12-36-17-9-5-14(6-10-17)20-21(15-3-7-16(35)8-4-15)32-34-19(24(28,29)30)13-18(23(25,26)27)31-22(20)34/h3-10,13,35H,11-12H2,1-2H3.
What are the key properties of 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol?
4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol has a molecular weight of 510.44 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-(dimethylamino)ethoxy]phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol is sourced from PubChem (CID 135547715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).