3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid

C8H16N4O3S — CID 21040043

IUPAC3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid
SMILESCN(C)c1c(N)cnn1CCCS(=O)(=O)O
InChIInChI=1S/C8H16N4O3S/c1-11(2)8-7(9)6-10-12(8)4-3-5-16(13,14)15/h6H,3-5,9H2,1-2H3,(H,13,14,15)
InChIKeyUZMRQCHFRSCPKR-UHFFFAOYSA-N
MW248.31 g/mol
LogP-0.19
Rot. Bonds5

About 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid

3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid (PubChem CID 21040043) has the molecular formula C8H16N4O3S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid
PubChem CID21040043
Molecular FormulaC8H16N4O3S
Molecular Weight248.31 g/mol
Exact Mass248.09
IUPAC Name3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid
SMILESCN(C)c1c(N)cnn1CCCS(=O)(=O)O
InChIInChI=1S/C8H16N4O3S/c1-11(2)8-7(9)6-10-12(8)4-3-5-16(13,14)15/h6H,3-5,9H2,1-2H3,(H,13,14,15)
InChIKeyUZMRQCHFRSCPKR-UHFFFAOYSA-N
XLogP-0.19
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid (CID 21040043) is 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid is CN(C)c1c(N)cnn1CCCS(=O)(=O)O.
What is the InChIKey of 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid?
The InChIKey is UZMRQCHFRSCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3S/c1-11(2)8-7(9)6-10-12(8)4-3-5-16(13,14)15/h6H,3-5,9H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid?
3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid has a molecular weight of 248.31 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(dimethylamino)pyrazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 21040043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).