5-methyl-1H-pyrazole;sulfuric acid

C4H8N2O4S — CID 86138187

IUPAC5-methyl-1H-pyrazole;sulfuric acid
SMILESCc1ccn[nH]1.O=S(=O)(O)O
InChIInChI=1S/C4H6N2.H2O4S/c1-4-2-3-5-6-4;1-5(2,3)4/h2-3H,1H3,(H,5,6);(H2,1,2,3,4)
InChIKeyBXDSKVXAUFDYQY-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.07
Rot. Bonds

About 5-methyl-1H-pyrazole;sulfuric acid

5-methyl-1H-pyrazole;sulfuric acid (PubChem CID 86138187) has the molecular formula C4H8N2O4S and a molecular weight of 180.19 g/mol. Its IUPAC name is 5-methyl-1H-pyrazole;sulfuric acid.

Molecular Properties

Compound Name5-methyl-1H-pyrazole;sulfuric acid
PubChem CID86138187
Molecular FormulaC4H8N2O4S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Name5-methyl-1H-pyrazole;sulfuric acid
SMILESCc1ccn[nH]1.O=S(=O)(O)O
InChIInChI=1S/C4H6N2.H2O4S/c1-4-2-3-5-6-4;1-5(2,3)4/h2-3H,1H3,(H,5,6);(H2,1,2,3,4)
InChIKeyBXDSKVXAUFDYQY-UHFFFAOYSA-N
XLogP0.07
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-methyl-1H-pyrazole;sulfuric acid?
The IUPAC name of 5-methyl-1H-pyrazole;sulfuric acid (CID 86138187) is 5-methyl-1H-pyrazole;sulfuric acid.
What is the SMILES notation for 5-methyl-1H-pyrazole;sulfuric acid?
The canonical SMILES for 5-methyl-1H-pyrazole;sulfuric acid is Cc1ccn[nH]1.O=S(=O)(O)O.
What is the InChIKey of 5-methyl-1H-pyrazole;sulfuric acid?
The InChIKey is BXDSKVXAUFDYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.H2O4S/c1-4-2-3-5-6-4;1-5(2,3)4/h2-3H,1H3,(H,5,6);(H2,1,2,3,4).
What are the key properties of 5-methyl-1H-pyrazole;sulfuric acid?
5-methyl-1H-pyrazole;sulfuric acid has a molecular weight of 180.19 g/mol, XLogP of 0.07, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyrazole;sulfuric acid is sourced from PubChem (CID 86138187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).