3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one

C16H16FN5O — CID 167995012

IUPAC3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one
SMILESCC1(c2ncncc2F)NC(=O)c2cc(C3CNNC3)ccc21
InChIInChI=1S/C16H16FN5O/c1-16(14-13(17)7-18-8-19-14)12-3-2-9(10-5-20-21-6-10)4-11(12)15(23)22-16/h2-4,7-8,10,20-21H,5-6H2,1H3,(H,22,23)
InChIKeyFNTLATLYDNBAEB-UHFFFAOYSA-N
MW313.34 g/mol
LogP0.81
Rot. Bonds2

About 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one

3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one (PubChem CID 167995012) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one.

Molecular Properties

Compound Name3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one
PubChem CID167995012
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one
SMILESCC1(c2ncncc2F)NC(=O)c2cc(C3CNNC3)ccc21
InChIInChI=1S/C16H16FN5O/c1-16(14-13(17)7-18-8-19-14)12-3-2-9(10-5-20-21-6-10)4-11(12)15(23)22-16/h2-4,7-8,10,20-21H,5-6H2,1H3,(H,22,23)
InChIKeyFNTLATLYDNBAEB-UHFFFAOYSA-N
XLogP0.81
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one?
The IUPAC name of 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one (CID 167995012) is 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one.
What is the SMILES notation for 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one?
The canonical SMILES for 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one is CC1(c2ncncc2F)NC(=O)c2cc(C3CNNC3)ccc21.
What is the InChIKey of 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one?
The InChIKey is FNTLATLYDNBAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-16(14-13(17)7-18-8-19-14)12-3-2-9(10-5-20-21-6-10)4-11(12)15(23)22-16/h2-4,7-8,10,20-21H,5-6H2,1H3,(H,22,23).
What are the key properties of 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one?
3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one has a molecular weight of 313.34 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropyrimidin-4-yl)-3-methyl-6-pyrazolidin-4-yl-2H-isoindol-1-one is sourced from PubChem (CID 167995012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).