3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C12H13FN4O2 — CID 175830986

IUPAC3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1C(CF)CN1C(=O)c1c[nH]n2c(=O)ccnc12
InChIInChI=1S/C12H13FN4O2/c1-7-8(4-13)6-16(7)12(19)9-5-15-17-10(18)2-3-14-11(9)17/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyJJQMZGIUOVDIFD-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.45
Rot. Bonds2

About 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 175830986) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID175830986
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1C(CF)CN1C(=O)c1c[nH]n2c(=O)ccnc12
InChIInChI=1S/C12H13FN4O2/c1-7-8(4-13)6-16(7)12(19)9-5-15-17-10(18)2-3-14-11(9)17/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyJJQMZGIUOVDIFD-UHFFFAOYSA-N
XLogP0.45
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 175830986) is 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1C(CF)CN1C(=O)c1c[nH]n2c(=O)ccnc12.
What is the InChIKey of 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JJQMZGIUOVDIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-7-8(4-13)6-16(7)12(19)9-5-15-17-10(18)2-3-14-11(9)17/h2-3,5,7-8,15H,4,6H2,1H3.
What are the key properties of 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 264.26 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(fluoromethyl)-2-methylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 175830986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).