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

C17H17F2N3O3 — CID 95901213

IUPAC(3R)-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-/m1/s1
InChIKeyDBWYTPUNWGQDNF-CYBMUJFWSA-N
MW349.34 g/mol
LogP2.14
Rot. Bonds6

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

(3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 95901213) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is (3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
PubChem CID95901213
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(3R)-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-/m1/s1
InChIKeyDBWYTPUNWGQDNF-CYBMUJFWSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (CID 95901213) is (3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-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 (3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is DBWYTPUNWGQDNF-CYBMUJFWSA-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-/m1/s1.
What are the key properties of (3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
(3R)-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 (3R)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 95901213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).