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

C10H13N3O3 — CID 96795164

IUPAC(3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc([C@H]2CNC(=O)[C@@H]2C(=O)O)nn1C
InChIInChI=1S/C10H13N3O3/c1-5-3-7(12-13(5)2)6-4-11-9(14)8(6)10(15)16/h3,6,8H,4H2,1-2H3,(H,11,14)(H,15,16)/t6-,8-/m1/s1
InChIKeyCTNURUAGEQWZPD-HTRCEHHLSA-N
MW223.23 g/mol
LogP-0.36
Rot. Bonds2

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

(3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 96795164) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID96795164
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name(3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc([C@H]2CNC(=O)[C@@H]2C(=O)O)nn1C
InChIInChI=1S/C10H13N3O3/c1-5-3-7(12-13(5)2)6-4-11-9(14)8(6)10(15)16/h3,6,8H,4H2,1-2H3,(H,11,14)(H,15,16)/t6-,8-/m1/s1
InChIKeyCTNURUAGEQWZPD-HTRCEHHLSA-N
XLogP-0.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.36
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-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid (CID 96795164) is (3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid is Cc1cc([C@H]2CNC(=O)[C@@H]2C(=O)O)nn1C.
What is the InChIKey of (3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CTNURUAGEQWZPD-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-5-3-7(12-13(5)2)6-4-11-9(14)8(6)10(15)16/h3,6,8H,4H2,1-2H3,(H,11,14)(H,15,16)/t6-,8-/m1/s1.
What are the key properties of (3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid?
(3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1,5-dimethylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 96795164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).