4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid

C8H13N3O4S — CID 43361171

IUPAC4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCn1cc(S(=O)(=O)NCCCC(=O)O)cn1
InChIInChI=1S/C8H13N3O4S/c1-11-6-7(5-9-11)16(14,15)10-4-2-3-8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)
InChIKeyRFLABOCCTYHFFH-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.44
Rot. Bonds6

About 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid

4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid (PubChem CID 43361171) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
PubChem CID43361171
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCn1cc(S(=O)(=O)NCCCC(=O)O)cn1
InChIInChI=1S/C8H13N3O4S/c1-11-6-7(5-9-11)16(14,15)10-4-2-3-8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)
InChIKeyRFLABOCCTYHFFH-UHFFFAOYSA-N
XLogP-0.44
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 62033979
N-(6-chlorohexyl)-1-methylpyrazole-4-sulfonamide
CID 107849199
N-(5-iodopentyl)-1-methylpyrazole-4-sulfonamide
CID 107322883
N'-hydroxy-5-[(1-methylpyrazol-4-yl)sulfonylamino]pentanimidamide
CID 77036940
N-(2-chloroethyl)-1-methylpyrazole-4-sulfonamide
CID 62062630
3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513674
3-[4-(4-hydroxybutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 106840456
2-[(1-methylpyrazol-4-yl)sulfonylamino]ethanesulfonyl chloride
CID 81358188
1-methyl-N-(2-sulfamoylethyl)pyrazole-4-sulfonamide
CID 62063368
3-[4-[(1-methylpyrazol-4-yl)methylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 61349658
N-(2-chloroprop-2-enyl)-1-methylpyrazole-4-sulfonamide
CID 115638532
4-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid
CID 43361582

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid (CID 43361171) is 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid is Cn1cc(S(=O)(=O)NCCCC(=O)O)cn1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid?
The InChIKey is RFLABOCCTYHFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-11-6-7(5-9-11)16(14,15)10-4-2-3-8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid?
4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43361171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).