1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C11H13F2N5O — CID 178026717

IUPAC1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)F)nn2CC2(N)CC2)c(=O)[nH]1
InChIInChI=1S/C11H13F2N5O/c1-5-15-9-6(10(19)16-5)7(8(12)13)17-18(9)4-11(14)2-3-11/h8H,2-4,14H2,1H3,(H,15,16,19)
InChIKeyXNBPWXJRYOMJGB-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.86
Rot. Bonds3

About 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 178026717) has the molecular formula C11H13F2N5O and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID178026717
Molecular FormulaC11H13F2N5O
Molecular Weight269.25 g/mol
Exact Mass269.11
IUPAC Name1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)F)nn2CC2(N)CC2)c(=O)[nH]1
InChIInChI=1S/C11H13F2N5O/c1-5-15-9-6(10(19)16-5)7(8(12)13)17-18(9)4-11(14)2-3-11/h8H,2-4,14H2,1H3,(H,15,16,19)
InChIKeyXNBPWXJRYOMJGB-UHFFFAOYSA-N
XLogP0.86
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
CID 135415516
3-(Difluoromethyl)-1-methyl-5-(4-methylpiperidin-1-yl)pyrazole-4-carboxamide
CID 66901616
1-cyclopentyl-3-methyl-6-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135704752
1-tert-butyl-3-(trifluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 136348768
2-tert-butyl-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136355370
2-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136428059
3-(fluoromethyl)-6-methyl-1-[[(1R)-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137276130
1-cyclohexyl-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137295990
6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 138705362
5-Amino-1-piperidin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 145463398
2-(3,6-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-N-[(3R)-4,4,4-trifluoro-3-methylbutan-2-yl]acetamide
CID 162597683
1-(2,2-Difluoroethyl)-3,5-dimethyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 168208197

Frequently Asked Questions

What is the IUPAC name of 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 178026717) is 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C(F)F)nn2CC2(N)CC2)c(=O)[nH]1.
What is the InChIKey of 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XNBPWXJRYOMJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O/c1-5-15-9-6(10(19)16-5)7(8(12)13)17-18(9)4-11(14)2-3-11/h8H,2-4,14H2,1H3,(H,15,16,19).
What are the key properties of 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 269.25 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-aminocyclopropyl)methyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 178026717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).