1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane

C6H11N4O3PS — CID 68545453

IUPAC1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane
SMILESO=P(O)(O)c1ccn[nH]1.S.c1cn[nH]c1
InChIInChI=1S/C3H5N2O3P.C3H4N2.H2S/c6-9(7,8)3-1-2-4-5-3;1-2-4-5-3-1;/h1-2H,(H,4,5)(H2,6,7,8);1-3H,(H,4,5);1H2
InChIKeyMFTLDGTWQQYZLA-UHFFFAOYSA-N
MW250.22 g/mol
LogP-0.26
Rot. Bonds1

About 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane

1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane (PubChem CID 68545453) has the molecular formula C6H11N4O3PS and a molecular weight of 250.22 g/mol. Its IUPAC name is 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane.

Molecular Properties

Compound Name1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane
PubChem CID68545453
Molecular FormulaC6H11N4O3PS
Molecular Weight250.22 g/mol
Exact Mass250.03
IUPAC Name1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane
SMILESO=P(O)(O)c1ccn[nH]1.S.c1cn[nH]c1
InChIInChI=1S/C3H5N2O3P.C3H4N2.H2S/c6-9(7,8)3-1-2-4-5-3;1-2-4-5-3-1;/h1-2H,(H,4,5)(H2,6,7,8);1-3H,(H,4,5);1H2
InChIKeyMFTLDGTWQQYZLA-UHFFFAOYSA-N
XLogP-0.26
TPSA114.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane?
The IUPAC name of 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane (CID 68545453) is 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane.
What is the SMILES notation for 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane?
The canonical SMILES for 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane is O=P(O)(O)c1ccn[nH]1.S.c1cn[nH]c1.
What is the InChIKey of 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane?
The InChIKey is MFTLDGTWQQYZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N2O3P.C3H4N2.H2S/c6-9(7,8)3-1-2-4-5-3;1-2-4-5-3-1;/h1-2H,(H,4,5)(H2,6,7,8);1-3H,(H,4,5);1H2.
What are the key properties of 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane?
1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane has a molecular weight of 250.22 g/mol, XLogP of -0.26, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole;1H-pyrazol-5-ylphosphonic acid;sulfane is sourced from PubChem (CID 68545453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).