1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H22F3N5O2 — CID 135704752

IUPAC1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(C2CCCC2)c2nc(C3CCN(C(=O)C(F)(F)F)CC3)[nH]c(=O)c12
InChIInChI=1S/C18H22F3N5O2/c1-10-13-15(26(24-10)12-4-2-3-5-12)22-14(23-16(13)27)11-6-8-25(9-7-11)17(28)18(19,20)21/h11-12H,2-9H2,1H3,(H,22,23,27)
InChIKeyGGWHARPIFCLNAS-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.81
Rot. Bonds2

About 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135704752) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135704752
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(C2CCCC2)c2nc(C3CCN(C(=O)C(F)(F)F)CC3)[nH]c(=O)c12
InChIInChI=1S/C18H22F3N5O2/c1-10-13-15(26(24-10)12-4-2-3-5-12)22-14(23-16(13)27)11-6-8-25(9-7-11)17(28)18(19,20)21/h11-12H,2-9H2,1H3,(H,22,23,27)
InChIKeyGGWHARPIFCLNAS-UHFFFAOYSA-N
XLogP2.81
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-2-one
CID 126750647
US10118930, Example 429
CID 137018588
2-methyl-4-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137049288
US10118930, Example 432
CID 137018384
US10118930, Example 319
CID 137018405
US10118930, Example 401
CID 137018408
US10118930, Example 400
CID 137018413
US10118930, Example 424
CID 137018621
US10118930, Example 435
CID 137018684
US10118930, Example 417
CID 137018758
US10118930, Example 418
CID 137018759
US10118930, Example 415
CID 137018760

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135704752) is 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nn(C2CCCC2)c2nc(C3CCN(C(=O)C(F)(F)F)CC3)[nH]c(=O)c12.
What is the InChIKey of 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GGWHARPIFCLNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-10-13-15(26(24-10)12-4-2-3-5-12)22-14(23-16(13)27)11-6-8-25(9-7-11)17(28)18(19,20)21/h11-12H,2-9H2,1H3,(H,22,23,27).
What are the key properties of 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 397.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135704752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).