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

C14H19F2N5O2 — CID 178026672

IUPAC3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)F)nn2C2CCN(CCO)CC2)c(=O)[nH]1
InChIInChI=1S/C14H19F2N5O2/c1-8-17-13-10(14(23)18-8)11(12(15)16)19-21(13)9-2-4-20(5-3-9)6-7-22/h9,12,22H,2-7H2,1H3,(H,17,18,23)
InChIKeyVTRQFZYTXSKNFK-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.99
Rot. Bonds4

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

3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 178026672) has the molecular formula C14H19F2N5O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID178026672
Molecular FormulaC14H19F2N5O2
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC Name3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)F)nn2C2CCN(CCO)CC2)c(=O)[nH]1
InChIInChI=1S/C14H19F2N5O2/c1-8-17-13-10(14(23)18-8)11(12(15)16)19-21(13)9-2-4-20(5-3-9)6-7-22/h9,12,22H,2-7H2,1H3,(H,17,18,23)
InChIKeyVTRQFZYTXSKNFK-UHFFFAOYSA-N
XLogP0.99
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 178026672) is 3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C(F)F)nn2C2CCN(CCO)CC2)c(=O)[nH]1.
What is the InChIKey of 3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VTRQFZYTXSKNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N5O2/c1-8-17-13-10(14(23)18-8)11(12(15)16)19-21(13)9-2-4-20(5-3-9)6-7-22/h9,12,22H,2-7H2,1H3,(H,17,18,23).
What are the key properties of 3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 327.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 178026672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).