3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid

C12H14N4O4S — CID 63118504

IUPAC3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid
SMILESNc1ccccc1N(CCC(=O)O)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H14N4O4S/c13-10-3-1-2-4-11(10)16(6-5-12(17)18)21(19,20)9-7-14-15-8-9/h1-4,7-8H,5-6,13H2,(H,14,15)(H,17,18)
InChIKeyRGYIKIWNFPHRMI-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.66
Rot. Bonds6

About 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid

3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid (PubChem CID 63118504) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid
PubChem CID63118504
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid
SMILESNc1ccccc1N(CCC(=O)O)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C12H14N4O4S/c13-10-3-1-2-4-11(10)16(6-5-12(17)18)21(19,20)9-7-14-15-8-9/h1-4,7-8H,5-6,13H2,(H,14,15)(H,17,18)
InChIKeyRGYIKIWNFPHRMI-UHFFFAOYSA-N
XLogP0.66
TPSA129.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid?
The IUPAC name of 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid (CID 63118504) is 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid is Nc1ccccc1N(CCC(=O)O)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid?
The InChIKey is RGYIKIWNFPHRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c13-10-3-1-2-4-11(10)16(6-5-12(17)18)21(19,20)9-7-14-15-8-9/h1-4,7-8H,5-6,13H2,(H,14,15)(H,17,18).
What are the key properties of 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid?
3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid has a molecular weight of 310.33 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-N-(1H-pyrazol-4-ylsulfonyl)anilino]propanoic acid is sourced from PubChem (CID 63118504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).