(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

C17H18FN3O3 — CID 96521534

IUPAC(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@H](Cc3cnn(C)c3)C2=O)cc1F
InChIInChI=1S/C17H18FN3O3/c1-20-9-12(8-19-20)5-13-7-16(22)21(17(13)23)10-11-3-4-15(24-2)14(18)6-11/h3-4,6,8-9,13H,5,7,10H2,1-2H3/t13-/m0/s1
InChIKeyDPJKSPMQGSWNLQ-ZDUSSCGKSA-N
MW331.35 g/mol
LogP1.69
Rot. Bonds5

About (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 96521534) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
PubChem CID96521534
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CN2C(=O)C[C@H](Cc3cnn(C)c3)C2=O)cc1F
InChIInChI=1S/C17H18FN3O3/c1-20-9-12(8-19-20)5-13-7-16(22)21(17(13)23)10-11-3-4-15(24-2)14(18)6-11/h3-4,6,8-9,13H,5,7,10H2,1-2H3/t13-/m0/s1
InChIKeyDPJKSPMQGSWNLQ-ZDUSSCGKSA-N
XLogP1.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (CID 96521534) is (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is COc1ccc(CN2C(=O)C[C@H](Cc3cnn(C)c3)C2=O)cc1F.
What is the InChIKey of (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is DPJKSPMQGSWNLQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-20-9-12(8-19-20)5-13-7-16(22)21(17(13)23)10-11-3-4-15(24-2)14(18)6-11/h3-4,6,8-9,13H,5,7,10H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
(3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 331.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 96521534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).