3-chloro-1H-pyrazole-5-sulfinic acid

C3H3ClN2O2S — CID 174714301

IUPAC3-chloro-1H-pyrazole-5-sulfinic acid
SMILESO=S(O)c1cc(Cl)n[nH]1
InChIInChI=1S/C3H3ClN2O2S/c4-2-1-3(6-5-2)9(7)8/h1H,(H,5,6)(H,7,8)
InChIKeyCBGZGBKTNIKXHH-UHFFFAOYSA-N
MW166.59 g/mol
LogP0.64
Rot. Bonds1

About 3-chloro-1H-pyrazole-5-sulfinic acid

3-chloro-1H-pyrazole-5-sulfinic acid (PubChem CID 174714301) has the molecular formula C3H3ClN2O2S and a molecular weight of 166.59 g/mol. Its IUPAC name is 3-chloro-1H-pyrazole-5-sulfinic acid.

Molecular Properties

Compound Name3-chloro-1H-pyrazole-5-sulfinic acid
PubChem CID174714301
Molecular FormulaC3H3ClN2O2S
Molecular Weight166.59 g/mol
Exact Mass165.96
IUPAC Name3-chloro-1H-pyrazole-5-sulfinic acid
SMILESO=S(O)c1cc(Cl)n[nH]1
InChIInChI=1S/C3H3ClN2O2S/c4-2-1-3(6-5-2)9(7)8/h1H,(H,5,6)(H,7,8)
InChIKeyCBGZGBKTNIKXHH-UHFFFAOYSA-N
XLogP0.64
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.59
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-chloro-1H-pyrazole-5-sulfinic acid?
The IUPAC name of 3-chloro-1H-pyrazole-5-sulfinic acid (CID 174714301) is 3-chloro-1H-pyrazole-5-sulfinic acid.
What is the SMILES notation for 3-chloro-1H-pyrazole-5-sulfinic acid?
The canonical SMILES for 3-chloro-1H-pyrazole-5-sulfinic acid is O=S(O)c1cc(Cl)n[nH]1.
What is the InChIKey of 3-chloro-1H-pyrazole-5-sulfinic acid?
The InChIKey is CBGZGBKTNIKXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3ClN2O2S/c4-2-1-3(6-5-2)9(7)8/h1H,(H,5,6)(H,7,8).
What are the key properties of 3-chloro-1H-pyrazole-5-sulfinic acid?
3-chloro-1H-pyrazole-5-sulfinic acid has a molecular weight of 166.59 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1H-pyrazole-5-sulfinic acid is sourced from PubChem (CID 174714301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).