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

C9H18N4O3S — CID 21040045

IUPAC3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid
SMILESCCN(C)c1c(N)cnn1CCCS(=O)(=O)O
InChIInChI=1S/C9H18N4O3S/c1-3-12(2)9-8(10)7-11-13(9)5-4-6-17(14,15)16/h7H,3-6,10H2,1-2H3,(H,14,15,16)
InChIKeyBTYASLJEFWLCAX-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.20
Rot. Bonds6

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

3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid (PubChem CID 21040045) has the molecular formula C9H18N4O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid
PubChem CID21040045
Molecular FormulaC9H18N4O3S
Molecular Weight262.33 g/mol
Exact Mass262.11
IUPAC Name3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid
SMILESCCN(C)c1c(N)cnn1CCCS(=O)(=O)O
InChIInChI=1S/C9H18N4O3S/c1-3-12(2)9-8(10)7-11-13(9)5-4-6-17(14,15)16/h7H,3-6,10H2,1-2H3,(H,14,15,16)
InChIKeyBTYASLJEFWLCAX-UHFFFAOYSA-N
XLogP0.20
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.20
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-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid (CID 21040045) is 3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid is CCN(C)c1c(N)cnn1CCCS(=O)(=O)O.
What is the InChIKey of 3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid?
The InChIKey is BTYASLJEFWLCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3S/c1-3-12(2)9-8(10)7-11-13(9)5-4-6-17(14,15)16/h7H,3-6,10H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid?
3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid has a molecular weight of 262.33 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[ethyl(methyl)amino]pyrazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 21040045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).