(2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid

C9H13N3O5S — CID 61143148

IUPAC(2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCc1[nH]ncc1S(=O)(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C9H13N3O5S/c1-5-8(3-10-11-5)18(16,17)12-4-6(13)2-7(12)9(14)15/h3,6-7,13H,2,4H2,1H3,(H,10,11)(H,14,15)/t6?,7-/m0/s1
InChIKeyFCZGRNITUWCWJH-MLWJPKLSSA-N
MW275.29 g/mol
LogP-1.07
Rot. Bonds3

About (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 61143148) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID61143148
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name(2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCc1[nH]ncc1S(=O)(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C9H13N3O5S/c1-5-8(3-10-11-5)18(16,17)12-4-6(13)2-7(12)9(14)15/h3,6-7,13H,2,4H2,1H3,(H,10,11)(H,14,15)/t6?,7-/m0/s1
InChIKeyFCZGRNITUWCWJH-MLWJPKLSSA-N
XLogP-1.07
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid (CID 61143148) is (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid is Cc1[nH]ncc1S(=O)(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FCZGRNITUWCWJH-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H13N3O5S/c1-5-8(3-10-11-5)18(16,17)12-4-6(13)2-7(12)9(14)15/h3,6-7,13H,2,4H2,1H3,(H,10,11)(H,14,15)/t6?,7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of -1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61143148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).