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

C9H15N3O4S — CID 115427439

IUPAC2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid
SMILESCc1[nH]ncc1S(=O)(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-6-7(4-10-12-6)17(15,16)11-5-9(2,3)8(13)14/h4,11H,5H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyOBTHYDBCZQTBIM-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.11
Rot. Bonds5

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

2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid (PubChem CID 115427439) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid
PubChem CID115427439
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid
SMILESCc1[nH]ncc1S(=O)(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-6-7(4-10-12-6)17(15,16)11-5-9(2,3)8(13)14/h4,11H,5H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyOBTHYDBCZQTBIM-UHFFFAOYSA-N
XLogP0.11
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 ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N'-hydroxy-2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanimidamide
CID 104873862
5-methyl-N-(2-methyl-2-methylsulfonylpropyl)-1H-pyrazole-4-sulfonamide
CID 79555430
N-(2-amino-2-ethylbutyl)-5-methyl-1H-pyrazole-4-sulfonamide;hydrochloride
CID 119999938
N-(2-methoxy-2-methylpropyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 115650780
(2S)-2-hydroxy-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid
CID 104936012
2-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]ethylurea
CID 78994022
N-[2-(chloromethyl)-2-ethylbutyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 106256173
3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427468
N-(5-chloro-2,2-dimethylpentyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 114149847
3-methyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]butanoic acid
CID 81067072
N-[(2R)-2-hydroxypropyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 83030940
N-cyclopropyl-2-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]acetamide
CID 54929871

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid (CID 115427439) is 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid is Cc1[nH]ncc1S(=O)(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid?
The InChIKey is OBTHYDBCZQTBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-6-7(4-10-12-6)17(15,16)11-5-9(2,3)8(13)14/h4,11H,5H2,1-3H3,(H,10,12)(H,13,14).
What are the key properties of 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid?
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid has a molecular weight of 261.30 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 115427439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).