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

C17H17F2N3O3 — CID 98346261

IUPAC(3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(C[C@H]2CC(=O)N(Cc3ccccc3OC(F)F)C2=O)cn1
InChIInChI=1S/C17H17F2N3O3/c1-21-9-11(8-20-21)6-13-7-15(23)22(16(13)24)10-12-4-2-3-5-14(12)25-17(18)19/h2-5,8-9,13,17H,6-7,10H2,1H3/t13-/m0/s1
InChIKeyDBWYTPUNWGQDNF-ZDUSSCGKSA-N
MW349.34 g/mol
LogP2.14
Rot. Bonds6

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

(3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 98346261) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is (3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
PubChem CID98346261
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(C[C@H]2CC(=O)N(Cc3ccccc3OC(F)F)C2=O)cn1
InChIInChI=1S/C17H17F2N3O3/c1-21-9-11(8-20-21)6-13-7-15(23)22(16(13)24)10-12-4-2-3-5-14(12)25-17(18)19/h2-5,8-9,13,17H,6-7,10H2,1H3/t13-/m0/s1
InChIKeyDBWYTPUNWGQDNF-ZDUSSCGKSA-N
XLogP2.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile
CID 98346259
1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71984735
(3R)-1-[3-(2-methylphenyl)propyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98342708
1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71974186
(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98202152
(3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 95904200
3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 71984730
(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 98346250
1-(2-hydroxy-2-methylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71868824
N-(3-methylphenyl)-2-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]acetamide
CID 124607571
1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671108
1-(3-chlorophenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 110457904

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (CID 98346261) is (3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is Cn1cc(C[C@H]2CC(=O)N(Cc3ccccc3OC(F)F)C2=O)cn1.
What is the InChIKey of (3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is DBWYTPUNWGQDNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-21-9-11(8-20-21)6-13-7-15(23)22(16(13)24)10-12-4-2-3-5-14(12)25-17(18)19/h2-5,8-9,13,17H,6-7,10H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
(3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 349.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98346261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).