cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H23F2N5O2 — CID 145195085

IUPACcyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC1CC1.CN(C)c1nc2c(c(CO)nn2Cc2ccc(C(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H17F2N5O2.C3H6/c1-22(2)16-19-14-12(15(25)20-16)11(8-24)21-23(14)7-9-3-5-10(6-4-9)13(17)18;1-2-3-1/h3-6,13,24H,7-8H2,1-2H3,(H,19,20,25);1-3H2
InChIKeyIDQJDTMRYLDXCK-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.83
Rot. Bonds5

About cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 145195085) has the molecular formula C19H23F2N5O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Namecyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID145195085
Molecular FormulaC19H23F2N5O2
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC Namecyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC1CC1.CN(C)c1nc2c(c(CO)nn2Cc2ccc(C(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H17F2N5O2.C3H6/c1-22(2)16-19-14-12(15(25)20-16)11(8-24)21-23(14)7-9-3-5-10(6-4-9)13(17)18;1-2-3-1/h3-6,13,24H,7-8H2,1-2H3,(H,19,20,25);1-3H2
InChIKeyIDQJDTMRYLDXCK-UHFFFAOYSA-N
XLogP2.83
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 145195085) is cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is C1CC1.CN(C)c1nc2c(c(CO)nn2Cc2ccc(C(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IDQJDTMRYLDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2.C3H6/c1-22(2)16-19-14-12(15(25)20-16)11(8-24)21-23(14)7-9-3-5-10(6-4-9)13(17)18;1-2-3-1/h3-6,13,24H,7-8H2,1-2H3,(H,19,20,25);1-3H2.
What are the key properties of cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 391.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;1-[[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 145195085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).