(2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid

C10H13N3O4 — CID 162368129

IUPAC(2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCN1C(=O)[C@@H](O)[C@@H](C(=O)O)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C10H13N3O4/c1-12-4-5(3-11-12)7-6(10(16)17)8(14)9(15)13(7)2/h3-4,6-8,14H,1-2H3,(H,16,17)/t6-,7-,8-/m0/s1
InChIKeyOQYCOJCEEFUMGM-FXQIFTODSA-N
MW239.23 g/mol
LogP-1.01
Rot. Bonds2

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

(2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 162368129) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID162368129
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name(2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCN1C(=O)[C@@H](O)[C@@H](C(=O)O)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C10H13N3O4/c1-12-4-5(3-11-12)7-6(10(16)17)8(14)9(15)13(7)2/h3-4,6-8,14H,1-2H3,(H,16,17)/t6-,7-,8-/m0/s1
InChIKeyOQYCOJCEEFUMGM-FXQIFTODSA-N
XLogP-1.01
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 162368129) is (2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is CN1C(=O)[C@@H](O)[C@@H](C(=O)O)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OQYCOJCEEFUMGM-FXQIFTODSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-12-4-5(3-11-12)7-6(10(16)17)8(14)9(15)13(7)2/h3-4,6-8,14H,1-2H3,(H,16,17)/t6-,7-,8-/m0/s1.
What are the key properties of (2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
(2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-hydroxy-1-methyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162368129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).