1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid

C6H14N4O4S — CID 18541936

IUPAC1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid
SMILESCC(C)n1ncc(N)c1N.O=S(=O)(O)O
InChIInChI=1S/C6H12N4.H2O4S/c1-4(2)10-6(8)5(7)3-9-10;1-5(2,3)4/h3-4H,7-8H2,1-2H3;(H2,1,2,3,4)
InChIKeyVKGPVOKDWZAKKE-UHFFFAOYSA-N
MW238.27 g/mol
LogP-0.02
Rot. Bonds1

About 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid

1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid (PubChem CID 18541936) has the molecular formula C6H14N4O4S and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid.

Molecular Properties

Compound Name1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid
PubChem CID18541936
Molecular FormulaC6H14N4O4S
Molecular Weight238.27 g/mol
Exact Mass238.07
IUPAC Name1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid
SMILESCC(C)n1ncc(N)c1N.O=S(=O)(O)O
InChIInChI=1S/C6H12N4.H2O4S/c1-4(2)10-6(8)5(7)3-9-10;1-5(2,3)4/h3-4H,7-8H2,1-2H3;(H2,1,2,3,4)
InChIKeyVKGPVOKDWZAKKE-UHFFFAOYSA-N
XLogP-0.02
TPSA144.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
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 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid?
The IUPAC name of 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid (CID 18541936) is 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid.
What is the SMILES notation for 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid?
The canonical SMILES for 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid is CC(C)n1ncc(N)c1N.O=S(=O)(O)O.
What is the InChIKey of 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid?
The InChIKey is VKGPVOKDWZAKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.H2O4S/c1-4(2)10-6(8)5(7)3-9-10;1-5(2,3)4/h3-4H,7-8H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid?
1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid has a molecular weight of 238.27 g/mol, XLogP of -0.02, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid is sourced from PubChem (CID 18541936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).