3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H21FN4O4 — CID 171075043

IUPAC3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1c(F)cccc1-c1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cnn1C
InChIInChI=1S/C24H21FN4O4/c1-28-21(16-4-3-5-18(25)22(16)33-2)17(11-26-28)13-6-7-15-14(10-13)12-29(24(15)32)19-8-9-20(30)27-23(19)31/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,27,30,31)
InChIKeyMSHWTZUGTUIEDK-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.66
Rot. Bonds4

About 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075043) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075043
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1c(F)cccc1-c1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cnn1C
InChIInChI=1S/C24H21FN4O4/c1-28-21(16-4-3-5-18(25)22(16)33-2)17(11-26-28)13-6-7-15-14(10-13)12-29(24(15)32)19-8-9-20(30)27-23(19)31/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,27,30,31)
InChIKeyMSHWTZUGTUIEDK-UHFFFAOYSA-N
XLogP2.66
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075043) is 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1c(F)cccc1-c1c(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cnn1C.
What is the InChIKey of 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MSHWTZUGTUIEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-28-21(16-4-3-5-18(25)22(16)33-2)17(11-26-28)13-6-7-15-14(10-13)12-29(24(15)32)19-8-9-20(30)27-23(19)31/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,27,30,31).
What are the key properties of 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 448.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(3-fluoro-2-methoxyphenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).