2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one

C20H19FN4O — CID 71555269

IUPAC2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
SMILESCn1nccc1-c1ccc2c(c1)CN(C(CN)c1cccc(F)c1)C2=O
InChIInChI=1S/C20H19FN4O/c1-24-18(7-8-23-24)14-5-6-17-15(9-14)12-25(20(17)26)19(11-22)13-3-2-4-16(21)10-13/h2-10,19H,11-12,22H2,1H3
InChIKeyNAZOOGWMSSDUNK-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.88
Rot. Bonds4

About 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one

2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one (PubChem CID 71555269) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
PubChem CID71555269
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
SMILESCn1nccc1-c1ccc2c(c1)CN(C(CN)c1cccc(F)c1)C2=O
InChIInChI=1S/C20H19FN4O/c1-24-18(7-8-23-24)14-5-6-17-15(9-14)12-25(20(17)26)19(11-22)13-3-2-4-16(21)10-13/h2-10,19H,11-12,22H2,1H3
InChIKeyNAZOOGWMSSDUNK-UHFFFAOYSA-N
XLogP2.88
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethylbenzoyl)-1-(4-fluorobenzoyl)-1H-pyrazole
CID 680939
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MK-5435
CID 15985251
5-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
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4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
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CID 155557232
4-phenyl-N-[4-[propyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)amino]butyl]benzamide
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4-phenyl-N-[4-[propyl-[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]butyl]benzamide
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N-[1-[(1S)-3-(dimethylamino)-1-(3-methylphenyl)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90645544
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-3-pyrazolecarboxamide
CID 24817447
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-[3-(1-methylpyrazol-4-yl)phenyl]-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one (CID 71555269) is 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one is Cn1nccc1-c1ccc2c(c1)CN(C(CN)c1cccc(F)c1)C2=O.
What is the InChIKey of 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
The InChIKey is NAZOOGWMSSDUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O/c1-24-18(7-8-23-24)14-5-6-17-15(9-14)12-25(20(17)26)19(11-22)13-3-2-4-16(21)10-13/h2-10,19H,11-12,22H2,1H3.
What are the key properties of 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one?
2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one has a molecular weight of 350.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 71555269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).