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

C9H13N3O4S — CID 54930050

IUPAC1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCc1[nH]ncc1S(=O)(=O)N1CCCC1C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-6-8(5-10-11-6)17(15,16)12-4-2-3-7(12)9(13)14/h5,7H,2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyKGODCQQTHZCUQG-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.04
Rot. Bonds3

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

1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 54930050) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID54930050
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
SMILESCc1[nH]ncc1S(=O)(=O)N1CCCC1C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-6-8(5-10-11-6)17(15,16)12-4-2-3-7(12)9(13)14/h5,7H,2-4H2,1H3,(H,10,11)(H,13,14)
InChIKeyKGODCQQTHZCUQG-UHFFFAOYSA-N
XLogP-0.04
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid (CID 54930050) is 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid is Cc1[nH]ncc1S(=O)(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KGODCQQTHZCUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-6-8(5-10-11-6)17(15,16)12-4-2-3-7(12)9(13)14/h5,7H,2-4H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid?
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54930050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).