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

C14H18F3N5O — CID 178026701

IUPAC3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)F)nn2C2CCN(CCF)CC2)c(=O)[nH]1
InChIInChI=1S/C14H18F3N5O/c1-8-18-13-10(14(23)19-8)11(12(16)17)20-22(13)9-2-5-21(6-3-9)7-4-15/h9,12H,2-7H2,1H3,(H,18,19,23)
InChIKeyTVEOQRLMQJFLPZ-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.97
Rot. Bonds4

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

3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 178026701) has the molecular formula C14H18F3N5O and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID178026701
Molecular FormulaC14H18F3N5O
Molecular Weight329.33 g/mol
Exact Mass329.15
IUPAC Name3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)F)nn2C2CCN(CCF)CC2)c(=O)[nH]1
InChIInChI=1S/C14H18F3N5O/c1-8-18-13-10(14(23)19-8)11(12(16)17)20-22(13)9-2-5-21(6-3-9)7-4-15/h9,12H,2-7H2,1H3,(H,18,19,23)
InChIKeyTVEOQRLMQJFLPZ-UHFFFAOYSA-N
XLogP1.97
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
CID 135415516
5-Amino-1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 19432842
3-(Difluoromethyl)-1-methyl-5-(4-methylpiperidin-1-yl)pyrazole-4-carboxamide
CID 66901616
4-[5-Amino-4-carbamoyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 91367214
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-(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
(2,2-diethyl-4-fluoropiperidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 142866685
(2,2-diethyl-4-fluoropyrrolidin-1-yl)-(2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 142866704
5-Amino-1-piperidin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 145463398

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 178026701) is 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C(F)F)nn2C2CCN(CCF)CC2)c(=O)[nH]1.
What is the InChIKey of 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is TVEOQRLMQJFLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O/c1-8-18-13-10(14(23)19-8)11(12(16)17)20-22(13)9-2-5-21(6-3-9)7-4-15/h9,12H,2-7H2,1H3,(H,18,19,23).
What are the key properties of 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 329.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[1-(2-fluoroethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 178026701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).