(4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid

C9H10ClN3O3 — CID 174336370

IUPAC(4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1ncc([C@H]2CNC(=O)C2C(=O)O)c1Cl
InChIInChI=1S/C9H10ClN3O3/c1-13-7(10)5(3-12-13)4-2-11-8(14)6(4)9(15)16/h3-4,6H,2H2,1H3,(H,11,14)(H,15,16)/t4-,6?/m1/s1
InChIKeyLFTSAUGIJJCOAG-NJXYFUOMSA-N
MW243.65 g/mol
LogP-0.01
Rot. Bonds2

About (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid

(4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 174336370) has the molecular formula C9H10ClN3O3 and a molecular weight of 243.65 g/mol. Its IUPAC name is (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID174336370
Molecular FormulaC9H10ClN3O3
Molecular Weight243.65 g/mol
Exact Mass243.04
IUPAC Name(4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCn1ncc([C@H]2CNC(=O)C2C(=O)O)c1Cl
InChIInChI=1S/C9H10ClN3O3/c1-13-7(10)5(3-12-13)4-2-11-8(14)6(4)9(15)16/h3-4,6H,2H2,1H3,(H,11,14)(H,15,16)/t4-,6?/m1/s1
InChIKeyLFTSAUGIJJCOAG-NJXYFUOMSA-N
XLogP-0.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid (CID 174336370) is (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid is Cn1ncc([C@H]2CNC(=O)C2C(=O)O)c1Cl.
What is the InChIKey of (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LFTSAUGIJJCOAG-NJXYFUOMSA-N. The full InChI is InChI=1S/C9H10ClN3O3/c1-13-7(10)5(3-12-13)4-2-11-8(14)6(4)9(15)16/h3-4,6H,2H2,1H3,(H,11,14)(H,15,16)/t4-,6?/m1/s1.
What are the key properties of (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid?
(4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 243.65 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-chloro-1-methylpyrazol-4-yl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 174336370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).