2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid

C8H13N3O4S — CID 61457890

IUPAC2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1cnn(C)c1
InChIInChI=1S/C8H13N3O4S/c1-6(8(12)13)16(14,15)10-4-7-3-9-11(2)5-7/h3,5-6,10H,4H2,1-2H3,(H,12,13)
InChIKeyPTMMXJJLLMGJTH-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.69
Rot. Bonds5

About 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid

2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid (PubChem CID 61457890) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid
PubChem CID61457890
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1cnn(C)c1
InChIInChI=1S/C8H13N3O4S/c1-6(8(12)13)16(14,15)10-4-7-3-9-11(2)5-7/h3,5-6,10H,4H2,1-2H3,(H,12,13)
InChIKeyPTMMXJJLLMGJTH-UHFFFAOYSA-N
XLogP-0.69
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methylpyrazol-4-yl)methyl]propane-2-sulfonamide
CID 47373259
N-[(1-methylpyrazol-4-yl)methyl]-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106018241
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]propanoic acid
CID 61350630
2-(1H-pyrazol-4-ylmethylsulfamoyl)propanoic acid
CID 61458135
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
1-chloro-N-[(1-methylpyrazol-4-yl)methyl]methanesulfonamide
CID 63665817
3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid
CID 66115922
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
3-[4-[(1-methylpyrazol-4-yl)methylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 61349658
2-methyl-6-[(1-methylpyrazol-4-yl)methylamino]heptanoic acid
CID 65289043
4-(aminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-sulfonamide
CID 106018187

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid (CID 61457890) is 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NCc1cnn(C)c1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid?
The InChIKey is PTMMXJJLLMGJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-6(8(12)13)16(14,15)10-4-7-3-9-11(2)5-7/h3,5-6,10H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid?
2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid is sourced from PubChem (CID 61457890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).