4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid

C9H15N3O4S — CID 16768408

IUPAC4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C9H15N3O4S/c1-6-9(7(2)12-11-6)17(15,16)10-5-3-4-8(13)14/h10H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyWSDRIDYVSCGZMX-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.17
Rot. Bonds6

About 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid

4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid (PubChem CID 16768408) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
PubChem CID16768408
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C9H15N3O4S/c1-6-9(7(2)12-11-6)17(15,16)10-5-3-4-8(13)14/h10H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyWSDRIDYVSCGZMX-UHFFFAOYSA-N
XLogP0.17
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid (CID 16768408) is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid is Cc1n[nH]c(C)c1S(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The InChIKey is WSDRIDYVSCGZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-6-9(7(2)12-11-6)17(15,16)10-5-3-4-8(13)14/h10H,3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid has a molecular weight of 261.30 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 16768408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).