2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one

C13H10F3N3O — CID 155909232

IUPAC2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3cc(C(F)(F)F)[nH]n3)ccc2C1=O
InChIInChI=1S/C13H10F3N3O/c1-19-6-8-4-7(2-3-9(8)12(19)20)10-5-11(18-17-10)13(14,15)16/h2-5H,6H2,1H3,(H,17,18)
InChIKeyBKTYWENAJSUPLY-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.68
Rot. Bonds1

About 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one

2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one (PubChem CID 155909232) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one
PubChem CID155909232
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3cc(C(F)(F)F)[nH]n3)ccc2C1=O
InChIInChI=1S/C13H10F3N3O/c1-19-6-8-4-7(2-3-9(8)12(19)20)10-5-11(18-17-10)13(14,15)16/h2-5H,6H2,1H3,(H,17,18)
InChIKeyBKTYWENAJSUPLY-UHFFFAOYSA-N
XLogP2.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449
1-[(4-methoxyphenyl)methyl]-3-[3-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723727
5-(1H-imidazo[4,5-b]pyridin-5-yl)-2-methyl-3H-isoindol-1-one
CID 170286019
2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]benzotriazole
CID 164522408
5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
CID 72793095
2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one
CID 142859605
5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one
CID 155777191
5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one
CID 155495141
5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
CID 157017376
5-[6-(5-amino-3-pyridinyl)-3-pyridinyl]-2-methyl-3H-isoindol-1-one
CID 90042635
methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid
CID 67502210
5-(tert-butylamino)-2-methyl-3H-isoindol-1-one
CID 155362630

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one (CID 155909232) is 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one is CN1Cc2cc(-c3cc(C(F)(F)F)[nH]n3)ccc2C1=O.
What is the InChIKey of 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one?
The InChIKey is BKTYWENAJSUPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c1-19-6-8-4-7(2-3-9(8)12(19)20)10-5-11(18-17-10)13(14,15)16/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one?
2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one has a molecular weight of 281.24 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 155909232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).