6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

C12H14F3N5O — CID 137272051

IUPAC6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NC2CCCC(C(F)(F)F)C2)nc2[nH]ncc12
InChIInChI=1S/C12H14F3N5O/c13-12(14,15)6-2-1-3-7(4-6)17-11-18-9-8(5-16-20-9)10(21)19-11/h5-7H,1-4H2,(H3,16,17,18,19,20,21)
InChIKeyFHEVGUMCPPDUII-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.18
Rot. Bonds2

About 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137272051) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137272051
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NC2CCCC(C(F)(F)F)C2)nc2[nH]ncc12
InChIInChI=1S/C12H14F3N5O/c13-12(14,15)6-2-1-3-7(4-6)17-11-18-9-8(5-16-20-9)10(21)19-11/h5-7H,1-4H2,(H3,16,17,18,19,20,21)
InChIKeyFHEVGUMCPPDUII-UHFFFAOYSA-N
XLogP2.18
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 137272051) is 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(NC2CCCC(C(F)(F)F)C2)nc2[nH]ncc12.
What is the InChIKey of 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FHEVGUMCPPDUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c13-12(14,15)6-2-1-3-7(4-6)17-11-18-9-8(5-16-20-9)10(21)19-11/h5-7H,1-4H2,(H3,16,17,18,19,20,21).
What are the key properties of 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 301.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(trifluoromethyl)cyclohexyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137272051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).