4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine

C17H15ClF3N5O — CID 69015468

IUPAC4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine
SMILESFC(F)(F)c1cc(Oc2ncnc3c2cnn3C2CCNCC2)ccc1Cl
InChIInChI=1S/C17H15ClF3N5O/c18-14-2-1-11(7-13(14)17(19,20)21)27-16-12-8-25-26(15(12)23-9-24-16)10-3-5-22-6-4-10/h1-2,7-10,22H,3-6H2
InChIKeyRMKGRICBVHQILZ-UHFFFAOYSA-N
MW397.79 g/mol
LogP4.22
Rot. Bonds3

About 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine

4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine (PubChem CID 69015468) has the molecular formula C17H15ClF3N5O and a molecular weight of 397.79 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine
PubChem CID69015468
Molecular FormulaC17H15ClF3N5O
Molecular Weight397.79 g/mol
Exact Mass397.09
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine
SMILESFC(F)(F)c1cc(Oc2ncnc3c2cnn3C2CCNCC2)ccc1Cl
InChIInChI=1S/C17H15ClF3N5O/c18-14-2-1-11(7-13(14)17(19,20)21)27-16-12-8-25-26(15(12)23-9-24-16)10-3-5-22-6-4-10/h1-2,7-10,22H,3-6H2
InChIKeyRMKGRICBVHQILZ-UHFFFAOYSA-N
XLogP4.22
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine (CID 69015468) is 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine is FC(F)(F)c1cc(Oc2ncnc3c2cnn3C2CCNCC2)ccc1Cl.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine?
The InChIKey is RMKGRICBVHQILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O/c18-14-2-1-11(7-13(14)17(19,20)21)27-16-12-8-25-26(15(12)23-9-24-16)10-3-5-22-6-4-10/h1-2,7-10,22H,3-6H2.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine?
4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine has a molecular weight of 397.79 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenoxy]-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 69015468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).