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

C22H16F3N5O2 — CID 138488882

IUPAC6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1N1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C22H16F3N5O2/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/h2-9,28H,10,26H2,1H3
InChIKeyHJNYVCZDIZPPOV-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.76
Rot. Bonds2

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

6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138488882) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-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)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138488882
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1N1Cc2ccc(N)cc2C1=O
InChIInChI=1S/C22H16F3N5O2/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/h2-9,28H,10,26H2,1H3
InChIKeyHJNYVCZDIZPPOV-UHFFFAOYSA-N
XLogP3.76
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-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)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138488882) is 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-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)-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)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1N1Cc2ccc(N)cc2C1=O.
What is the InChIKey of 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HJNYVCZDIZPPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/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/h2-9,28H,10,26H2,1H3.
What are the key properties of 6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 439.40 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 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)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138488882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).