1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H24F3N5O2 — CID 136613089

IUPAC1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H24F3N5O2/c1-13(29-11-17(12-29)32-16-8-6-14(7-9-16)22(23,24)25)19-27-20-18(21(31)28-19)10-26-30(20)15-4-2-3-5-15/h6-10,13,15,17H,2-5,11-12H2,1H3,(H,27,28,31)
InChIKeyLXXQIXFUWXTRJP-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.08
Rot. Bonds5

About 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136613089) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136613089
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H24F3N5O2/c1-13(29-11-17(12-29)32-16-8-6-14(7-9-16)22(23,24)25)19-27-20-18(21(31)28-19)10-26-30(20)15-4-2-3-5-15/h6-10,13,15,17H,2-5,11-12H2,1H3,(H,27,28,31)
InChIKeyLXXQIXFUWXTRJP-UHFFFAOYSA-N
XLogP4.08
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136613089) is 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LXXQIXFUWXTRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-13(29-11-17(12-29)32-16-8-6-14(7-9-16)22(23,24)25)19-27-20-18(21(31)28-19)10-26-30(20)15-4-2-3-5-15/h6-10,13,15,17H,2-5,11-12H2,1H3,(H,27,28,31).
What are the key properties of 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 447.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-6-[1-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136613089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).