6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H20F3N5O2 — CID 155884167

IUPAC6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(N2Cc3ccc(N)cc3C2=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H20F3N5O2/c1-11-17(29-10-13-7-8-14(26)9-15(13)20(29)31)21(32)30-19(27-11)16(12-5-3-2-4-6-12)18(28-30)22(23,24)25/h2-9,16,18-19,27-28H,10,26H2,1H3
InChIKeyZACGJSSLZWCSCC-UHFFFAOYSA-N
MW443.43 g/mol
LogP2.45
Rot. Bonds2

About 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884167) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884167
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(N2Cc3ccc(N)cc3C2=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H20F3N5O2/c1-11-17(29-10-13-7-8-14(26)9-15(13)20(29)31)21(32)30-19(27-11)16(12-5-3-2-4-6-12)18(28-30)22(23,24)25/h2-9,16,18-19,27-28H,10,26H2,1H3
InChIKeyZACGJSSLZWCSCC-UHFFFAOYSA-N
XLogP2.45
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2S)-2-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403349
US10435405, Example 153
CID 154584136
N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide
CID 155883957
5-methyl-6-(3-oxo-1H-isoindol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884164
5-[[6-(dimethylamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 57561484
5-[[6-(cyclopropylmethylamino)-5-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 57561497
2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135028
2-[[2-(2,2-difluoroethyl)-6-methyl-3-oxo-1H-isoindol-5-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-[2-(ethylamino)ethyl]acetamide
CID 88862215
5-[(6-amino-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 126748368
N-[6-methyl-3-(1-prop-2-enoylpiperidin-3-yl)-1,2-dihydrobenzimidazol-2-yl]-3-(trifluoromethyl)benzohydrazide
CID 132236596
6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 138488882
2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360364

Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884167) is 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(N2Cc3ccc(N)cc3C2=O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZACGJSSLZWCSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-11-17(29-10-13-7-8-14(26)9-15(13)20(29)31)21(32)30-19(27-11)16(12-5-3-2-4-6-12)18(28-30)22(23,24)25/h2-9,16,18-19,27-28H,10,26H2,1H3.
What are the key properties of 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 443.43 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).