1H-pyrazol-5-yl sulfite

C3H3N2O3S- — CID 57108723

IUPAC1H-pyrazol-5-yl sulfite
SMILESO=S([O-])Oc1ccn[nH]1
InChIInChI=1S/C3H4N2O3S/c6-9(7)8-3-1-2-4-5-3/h1-2H,(H,4,5)(H,6,7)/p-1
InChIKeyIKJKFNSUBBFEKE-UHFFFAOYSA-M
MW147.14 g/mol
LogP-0.42
Rot. Bonds2

About 1H-pyrazol-5-yl sulfite

1H-pyrazol-5-yl sulfite (PubChem CID 57108723) has the molecular formula C3H3N2O3S- and a molecular weight of 147.14 g/mol. Its IUPAC name is 1H-pyrazol-5-yl sulfite.

Molecular Properties

Compound Name1H-pyrazol-5-yl sulfite
PubChem CID57108723
Molecular FormulaC3H3N2O3S-
Molecular Weight147.14 g/mol
Exact Mass146.99
IUPAC Name1H-pyrazol-5-yl sulfite
SMILESO=S([O-])Oc1ccn[nH]1
InChIInChI=1S/C3H4N2O3S/c6-9(7)8-3-1-2-4-5-3/h1-2H,(H,4,5)(H,6,7)/p-1
InChIKeyIKJKFNSUBBFEKE-UHFFFAOYSA-M
XLogP-0.42
TPSA78.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl sulfite?
The IUPAC name of 1H-pyrazol-5-yl sulfite (CID 57108723) is 1H-pyrazol-5-yl sulfite.
What is the SMILES notation for 1H-pyrazol-5-yl sulfite?
The canonical SMILES for 1H-pyrazol-5-yl sulfite is O=S([O-])Oc1ccn[nH]1.
What is the InChIKey of 1H-pyrazol-5-yl sulfite?
The InChIKey is IKJKFNSUBBFEKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4N2O3S/c6-9(7)8-3-1-2-4-5-3/h1-2H,(H,4,5)(H,6,7)/p-1.
What are the key properties of 1H-pyrazol-5-yl sulfite?
1H-pyrazol-5-yl sulfite has a molecular weight of 147.14 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl sulfite is sourced from PubChem (CID 57108723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).