5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid

C9H11N3O4S — CID 114408294

IUPAC5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)N1CC=CCC1
InChIInChI=1S/C9H11N3O4S/c13-9(14)7-6-10-11-8(7)17(15,16)12-4-2-1-3-5-12/h1-2,6H,3-5H2,(H,10,11)(H,13,14)
InChIKeyNSCXHXIYIGNRRH-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.06
Rot. Bonds3

About 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid

5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 114408294) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
PubChem CID114408294
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)N1CC=CCC1
InChIInChI=1S/C9H11N3O4S/c13-9(14)7-6-10-11-8(7)17(15,16)12-4-2-1-3-5-12/h1-2,6H,3-5H2,(H,10,11)(H,13,14)
InChIKeyNSCXHXIYIGNRRH-UHFFFAOYSA-N
XLogP0.06
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid (CID 114408294) is 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1S(=O)(=O)N1CC=CCC1.
What is the InChIKey of 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is NSCXHXIYIGNRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c13-9(14)7-6-10-11-8(7)17(15,16)12-4-2-1-3-5-12/h1-2,6H,3-5H2,(H,10,11)(H,13,14).
What are the key properties of 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 257.27 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 114408294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).