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

C27H24F6N4O2 — CID 135547714

IUPAC4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H24F6N4O2/c28-26(29,30)21-16-22(27(31,32)33)37-25(34-21)23(24(35-37)18-4-8-19(38)9-5-18)17-6-10-20(11-7-17)39-15-14-36-12-2-1-3-13-36/h4-11,16,38H,1-3,12-15H2
InChIKeyIDPLITSZGZBIIZ-UHFFFAOYSA-N
MW550.50 g/mol
LogP6.67
Rot. Bonds6

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

4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol (PubChem CID 135547714) has the molecular formula C27H24F6N4O2 and a molecular weight of 550.50 g/mol. Its IUPAC name is 4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol
PubChem CID135547714
Molecular FormulaC27H24F6N4O2
Molecular Weight550.50 g/mol
Exact Mass550.18
IUPAC Name4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H24F6N4O2/c28-26(29,30)21-16-22(27(31,32)33)37-25(34-21)23(24(35-37)18-4-8-19(38)9-5-18)17-6-10-20(11-7-17)39-15-14-36-12-2-1-3-13-36/h4-11,16,38H,1-3,12-15H2
InChIKeyIDPLITSZGZBIIZ-UHFFFAOYSA-N
XLogP6.67
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-5-yl]phenol
CID 138740459
4-[4-ethyl-3-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]phenol
CID 138740429
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
4-[4-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrazol-5-yl]phenol
CID 175208942
3-[1-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-5-yl]phenol
CID 138740945
2-fluoro-9-hydroxy-6-[4-(2-piperidin-1-ylethoxy)phenyl]indeno[1,2-c]quinolin-11-one
CID 46228303
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline
CID 163198870
5-[4-(2-piperidin-1-ylethoxy)phenoxy]-6-[4-(trifluoromethylsulfonyl)phenyl]naphthalen-2-ol
CID 10053779
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10141600
(4-hydroxyphenyl)-[4-methyl-3-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-1-yl]methanone
CID 175108845
4-(4-hydroxyphenyl)-3-phenyl-7-(2-piperidin-1-ylethoxy)chromen-2-one
CID 71818110

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol?
The IUPAC name of 4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol (CID 135547714) is 4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol?
The canonical SMILES for 4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol is Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol?
The InChIKey is IDPLITSZGZBIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N4O2/c28-26(29,30)21-16-22(27(31,32)33)37-25(34-21)23(24(35-37)18-4-8-19(38)9-5-18)17-6-10-20(11-7-17)39-15-14-36-12-2-1-3-13-36/h4-11,16,38H,1-3,12-15H2.
What are the key properties of 4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol?
4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol has a molecular weight of 550.50 g/mol, XLogP of 6.67, 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-piperidin-1-ylethoxy)phenyl]-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenol is sourced from PubChem (CID 135547714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).