2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid

C9H15N3O4S — CID 16767986

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-4-7(9(13)14)12-17(15,16)8-5(2)10-11-6(8)3/h7,12H,4H2,1-3H3,(H,10,11)(H,13,14)
InChIKeyCWCWUTODXYFVQK-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.17
Rot. Bonds5

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid (PubChem CID 16767986) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
PubChem CID16767986
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-4-7(9(13)14)12-17(15,16)8-5(2)10-11-6(8)3/h7,12H,4H2,1-3H3,(H,10,11)(H,13,14)
InChIKeyCWCWUTODXYFVQK-UHFFFAOYSA-N
XLogP0.17
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid (CID 16767986) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid is CCC(NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The InChIKey is CWCWUTODXYFVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-4-7(9(13)14)12-17(15,16)8-5(2)10-11-6(8)3/h7,12H,4H2,1-3H3,(H,10,11)(H,13,14).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid has a molecular weight of 261.30 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 16767986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).