(3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid

C9H10FN3O3 — CID 154618008

IUPAC(3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1nc([C@H]2CNC(=O)[C@@H]2C(=O)O)cc1F
InChIInChI=1S/C9H10FN3O3/c1-13-6(10)2-5(12-13)4-3-11-8(14)7(4)9(15)16/h2,4,7H,3H2,1H3,(H,11,14)(H,15,16)/t4-,7-/m1/s1
InChIKeyBFURCYPWFSFVEL-CLZZGJSISA-N
MW227.19 g/mol
LogP-0.53
Rot. Bonds2

About (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid

(3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 154618008) has the molecular formula C9H10FN3O3 and a molecular weight of 227.19 g/mol. Its IUPAC name is (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID154618008
Molecular FormulaC9H10FN3O3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name(3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1nc([C@H]2CNC(=O)[C@@H]2C(=O)O)cc1F
InChIInChI=1S/C9H10FN3O3/c1-13-6(10)2-5(12-13)4-3-11-8(14)7(4)9(15)16/h2,4,7H,3H2,1H3,(H,11,14)(H,15,16)/t4-,7-/m1/s1
InChIKeyBFURCYPWFSFVEL-CLZZGJSISA-N
XLogP-0.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid (CID 154618008) is (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid is Cn1nc([C@H]2CNC(=O)[C@@H]2C(=O)O)cc1F.
What is the InChIKey of (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is BFURCYPWFSFVEL-CLZZGJSISA-N. The full InChI is InChI=1S/C9H10FN3O3/c1-13-6(10)2-5(12-13)4-3-11-8(14)7(4)9(15)16/h2,4,7H,3H2,1H3,(H,11,14)(H,15,16)/t4-,7-/m1/s1.
What are the key properties of (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
(3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 227.19 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154618008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).