7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C39H33F2N9O4S — CID 159323811

IUPAC7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESCS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1.O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)n2)n2n1CCC2
InChIInChI=1S/C22H18FN5O.C17H15FN4O3S/c23-16-9-7-15(8-10-16)19-20(27-13-4-14-28(27)21(19)29)18-11-12-24-22(26-18)25-17-5-2-1-3-6-17;1-26(24,25)17-19-8-7-13(20-17)15-14(11-3-5-12(18)6-4-11)16(23)22-10-2-9-21(15)22/h1-3,5-12H,4,13-14H2,(H,24,25,26);3-8H,2,9-10H2,1H3
InChIKeyLECIBJWKSOTURQ-UHFFFAOYSA-N
MW761.82 g/mol
LogP5.78
Rot. Bonds7

About 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 159323811) has the molecular formula C39H33F2N9O4S and a molecular weight of 761.82 g/mol. Its IUPAC name is 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
PubChem CID159323811
Molecular FormulaC39H33F2N9O4S
Molecular Weight761.82 g/mol
Exact Mass761.23
IUPAC Name7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESCS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1.O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)n2)n2n1CCC2
InChIInChI=1S/C22H18FN5O.C17H15FN4O3S/c23-16-9-7-15(8-10-16)19-20(27-13-4-14-28(27)21(19)29)18-11-12-24-22(26-18)25-17-5-2-1-3-6-17;1-26(24,25)17-19-8-7-13(20-17)15-14(11-3-5-12(18)6-4-11)16(23)22-10-2-9-21(15)22/h1-3,5-12H,4,13-14H2,(H,24,25,26);3-8H,2,9-10H2,1H3
InChIKeyLECIBJWKSOTURQ-UHFFFAOYSA-N
XLogP5.78
TPSA151.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.82
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one with MolForge

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Related Compounds

7-[2-(2-cyclopropylhydrazinyl)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 91397257
2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine
CID 158085254
7-[2-(2,6-dichlorophenyl)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 22591526
bis([6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);bis([6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate);[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate
CID 161191336
methyl 2-(4-fluorophenyl)-1-oxo-3-(2-phenoxypyrimidin-4-yl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
CID 23526880
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
CID 23449918
N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
CID 162149593
bis(2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one);2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;bis(1-[4-(dimethylamino)-2-(2-methylsulfanylpyrimidine-4-carbonyl)pyrazolidin-1-yl]-2-(4-fluorophenyl)ethanone)
CID 160767844
2-(4-fluorophenyl)-6,8-dimethyl-3-(2-methylsulfonylpyrimidin-4-yl)imidazo[1,2-a]pyrazine
CID 68676687
[2-[4-(4-fluorophenyl)-5-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazol-2-yl]-1,3-dioxan-2-yl]methanol
CID 90783881
(3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68917829

Frequently Asked Questions

What is the IUPAC name of 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 159323811) is 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is CS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1.O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)n2)n2n1CCC2.
What is the InChIKey of 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is LECIBJWKSOTURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O.C17H15FN4O3S/c23-16-9-7-15(8-10-16)19-20(27-13-4-14-28(27)21(19)29)18-11-12-24-22(26-18)25-17-5-2-1-3-6-17;1-26(24,25)17-19-8-7-13(20-17)15-14(11-3-5-12(18)6-4-11)16(23)22-10-2-9-21(15)22/h1-3,5-12H,4,13-14H2,(H,24,25,26);3-8H,2,9-10H2,1H3.
What are the key properties of 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 761.82 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 159323811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).