6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C22H19FN6O — CID 10135730

IUPAC6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccnc3)n2)n2n1CCC2
InChIInChI=1S/C22H19FN6O/c23-17-6-4-16(5-7-17)19-20(28-11-2-12-29(28)21(19)30)18-8-10-25-22(27-18)26-14-15-3-1-9-24-13-15/h1,3-10,13H,2,11-12,14H2,(H,25,26,27)
InChIKeyJLPYLKUBAMBYDJ-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.32
Rot. Bonds5

About 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 10135730) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
PubChem CID10135730
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccnc3)n2)n2n1CCC2
InChIInChI=1S/C22H19FN6O/c23-17-6-4-16(5-7-17)19-20(28-11-2-12-29(28)21(19)30)18-8-10-25-22(27-18)26-14-15-3-1-9-24-13-15/h1,3-10,13H,2,11-12,14H2,(H,25,26,27)
InChIKeyJLPYLKUBAMBYDJ-UHFFFAOYSA-N
XLogP3.32
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 10135730) is 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3cccnc3)n2)n2n1CCC2.
What is the InChIKey of 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is JLPYLKUBAMBYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c23-17-6-4-16(5-7-17)19-20(28-11-2-12-29(28)21(19)30)18-8-10-25-22(27-18)26-14-15-3-1-9-24-13-15/h1,3-10,13H,2,11-12,14H2,(H,25,26,27).
What are the key properties of 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 402.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 10135730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).