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

C17H18FN3O3 — CID 98202152

IUPAC(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(C[C@@H]2CC(=O)N(C[C@H](O)c3ccc(F)cc3)C2=O)cn1
InChIInChI=1S/C17H18FN3O3/c1-20-9-11(8-19-20)6-13-7-16(23)21(17(13)24)10-15(22)12-2-4-14(18)5-3-12/h2-5,8-9,13,15,22H,6-7,10H2,1H3/t13-,15+/m1/s1
InChIKeyIMQTWEMFBJCHBC-HIFRSBDPSA-N
MW331.35 g/mol
LogP1.21
Rot. Bonds5

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

(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 98202152) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is (3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
PubChem CID98202152
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(C[C@@H]2CC(=O)N(C[C@H](O)c3ccc(F)cc3)C2=O)cn1
InChIInChI=1S/C17H18FN3O3/c1-20-9-11(8-19-20)6-13-7-16(23)21(17(13)24)10-15(22)12-2-4-14(18)5-3-12/h2-5,8-9,13,15,22H,6-7,10H2,1H3/t13-,15+/m1/s1
InChIKeyIMQTWEMFBJCHBC-HIFRSBDPSA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 95904200
1-(2-hydroxy-2-methylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71868824
(3S)-1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98346261
1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71984735
2-[[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]methyl]benzonitrile
CID 98346259
(3R)-1-[3-(2-methylphenyl)propyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98342708
3-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 71861614
N-methyl-2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-(thiophen-3-ylmethyl)acetamide
CID 98206144
N-(3-methylphenyl)-2-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]-2,5-dioxopyrrolidin-1-yl]acetamide
CID 124607571
1-[(2-chloro-4-methoxyphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 71974186
(3S)-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 98346250
3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 71984730

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (CID 98202152) is (3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is Cn1cc(C[C@@H]2CC(=O)N(C[C@H](O)c3ccc(F)cc3)C2=O)cn1.
What is the InChIKey of (3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is IMQTWEMFBJCHBC-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-20-9-11(8-19-20)6-13-7-16(23)21(17(13)24)10-15(22)12-2-4-14(18)5-3-12/h2-5,8-9,13,15,22H,6-7,10H2,1H3/t13-,15+/m1/s1.
What are the key properties of (3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 331.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98202152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).