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

C9H15N3O4S — CID 16768481

IUPAC3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H15N3O4S/c1-5(4-8(13)14)12-17(15,16)9-6(2)10-11-7(9)3/h5,12H,4H2,1-3H3,(H,10,11)(H,13,14)
InChIKeyBPDKDYIEBYIUAR-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.17
Rot. Bonds5

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

3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid (PubChem CID 16768481) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
PubChem CID16768481
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCc1n[nH]c(C)c1S(=O)(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H15N3O4S/c1-5(4-8(13)14)12-17(15,16)9-6(2)10-11-7(9)3/h5,12H,4H2,1-3H3,(H,10,11)(H,13,14)
InChIKeyBPDKDYIEBYIUAR-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 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid (CID 16768481) is 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid is Cc1n[nH]c(C)c1S(=O)(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
The InChIKey is BPDKDYIEBYIUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-5(4-8(13)14)12-17(15,16)9-6(2)10-11-7(9)3/h5,12H,4H2,1-3H3,(H,10,11)(H,13,14).
What are the key properties of 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid?
3-[(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 3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 16768481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).