5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid

C8H10N4O4S — CID 62665860

IUPAC5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid
SMILESN#CCCCNS(=O)(=O)c1[nH]ncc1C(=O)O
InChIInChI=1S/C8H10N4O4S/c9-3-1-2-4-11-17(15,16)7-6(8(13)14)5-10-12-7/h5,11H,1-2,4H2,(H,10,12)(H,13,14)
InChIKeyLISTYXXDEYPGKS-UHFFFAOYSA-N
MW258.26 g/mol
LogP-0.31
Rot. Bonds6

About 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid

5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 62665860) has the molecular formula C8H10N4O4S and a molecular weight of 258.26 g/mol. Its IUPAC name is 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid
PubChem CID62665860
Molecular FormulaC8H10N4O4S
Molecular Weight258.26 g/mol
Exact Mass258.04
IUPAC Name5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid
SMILESN#CCCCNS(=O)(=O)c1[nH]ncc1C(=O)O
InChIInChI=1S/C8H10N4O4S/c9-3-1-2-4-11-17(15,16)7-6(8(13)14)5-10-12-7/h5,11H,1-2,4H2,(H,10,12)(H,13,14)
InChIKeyLISTYXXDEYPGKS-UHFFFAOYSA-N
XLogP-0.31
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid (CID 62665860) is 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid is N#CCCCNS(=O)(=O)c1[nH]ncc1C(=O)O.
What is the InChIKey of 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is LISTYXXDEYPGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4S/c9-3-1-2-4-11-17(15,16)7-6(8(13)14)5-10-12-7/h5,11H,1-2,4H2,(H,10,12)(H,13,14).
What are the key properties of 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid?
5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 258.26 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 62665860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).