6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C13H14F2N4O2 — CID 154737800

IUPAC6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C13H14F2N4O2/c1-8-9(12(21)19-10(17-8)2-4-16-19)6-11(20)18-5-3-13(14,15)7-18/h2,4,16H,3,5-7H2,1H3
InChIKeyVRVNHILAHWLZFC-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.74
Rot. Bonds2

About 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 154737800) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID154737800
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C13H14F2N4O2/c1-8-9(12(21)19-10(17-8)2-4-16-19)6-11(20)18-5-3-13(14,15)7-18/h2,4,16H,3,5-7H2,1H3
InChIKeyVRVNHILAHWLZFC-UHFFFAOYSA-N
XLogP0.74
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 154737800) is 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VRVNHILAHWLZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-8-9(12(21)19-10(17-8)2-4-16-19)6-11(20)18-5-3-13(14,15)7-18/h2,4,16H,3,5-7H2,1H3.
What are the key properties of 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 296.28 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 154737800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).