5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one

C22H22ClFN4O — CID 71555773

IUPAC5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one
SMILESCNC[C@H](Cc1cccc(F)c1)N1Cc2cc(-c3c(Cl)cnn3C)ccc2C1=O
InChIInChI=1S/C22H22ClFN4O/c1-25-11-18(9-14-4-3-5-17(24)8-14)28-13-16-10-15(6-7-19(16)22(28)29)21-20(23)12-26-27(21)2/h3-8,10,12,18,25H,9,11,13H2,1-2H3/t18-/m0/s1
InChIKeyIZNAKZAJXIMOIG-SFHVURJKSA-N
MW412.90 g/mol
LogP3.67
Rot. Bonds6

About 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one

5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one (PubChem CID 71555773) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one
PubChem CID71555773
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one
SMILESCNC[C@H](Cc1cccc(F)c1)N1Cc2cc(-c3c(Cl)cnn3C)ccc2C1=O
InChIInChI=1S/C22H22ClFN4O/c1-25-11-18(9-14-4-3-5-17(24)8-14)28-13-16-10-15(6-7-19(16)22(28)29)21-20(23)12-26-27(21)2/h3-8,10,12,18,25H,9,11,13H2,1-2H3/t18-/m0/s1
InChIKeyIZNAKZAJXIMOIG-SFHVURJKSA-N
XLogP3.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one (CID 71555773) is 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one is CNC[C@H](Cc1cccc(F)c1)N1Cc2cc(-c3c(Cl)cnn3C)ccc2C1=O.
What is the InChIKey of 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one?
The InChIKey is IZNAKZAJXIMOIG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-25-11-18(9-14-4-3-5-17(24)8-14)28-13-16-10-15(6-7-19(16)22(28)29)21-20(23)12-26-27(21)2/h3-8,10,12,18,25H,9,11,13H2,1-2H3/t18-/m0/s1.
What are the key properties of 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one?
5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one has a molecular weight of 412.90 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1-methylpyrazol-5-yl)-2-[(2S)-1-(3-fluorophenyl)-3-(methylamino)propan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71555773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).