1H-pyrazol-5-yl sulfanyl hydrogen phosphate

C3H5N2O4PS — CID 88718665

IUPAC1H-pyrazol-5-yl sulfanyl hydrogen phosphate
SMILESO=P(O)(OS)Oc1ccn[nH]1
InChIInChI=1S/C3H5N2O4PS/c6-10(7,9-11)8-3-1-2-4-5-3/h1-2,11H,(H,4,5)(H,6,7)
InChIKeyABUHXGRYGSBCAC-UHFFFAOYSA-N
MW196.12 g/mol
LogP0.75
Rot. Bonds3

About 1H-pyrazol-5-yl sulfanyl hydrogen phosphate

1H-pyrazol-5-yl sulfanyl hydrogen phosphate (PubChem CID 88718665) has the molecular formula C3H5N2O4PS and a molecular weight of 196.12 g/mol. Its IUPAC name is 1H-pyrazol-5-yl sulfanyl hydrogen phosphate.

Molecular Properties

Compound Name1H-pyrazol-5-yl sulfanyl hydrogen phosphate
PubChem CID88718665
Molecular FormulaC3H5N2O4PS
Molecular Weight196.12 g/mol
Exact Mass195.97
IUPAC Name1H-pyrazol-5-yl sulfanyl hydrogen phosphate
SMILESO=P(O)(OS)Oc1ccn[nH]1
InChIInChI=1S/C3H5N2O4PS/c6-10(7,9-11)8-3-1-2-4-5-3/h1-2,11H,(H,4,5)(H,6,7)
InChIKeyABUHXGRYGSBCAC-UHFFFAOYSA-N
XLogP0.75
TPSA84.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl sulfanyl hydrogen phosphate?
The IUPAC name of 1H-pyrazol-5-yl sulfanyl hydrogen phosphate (CID 88718665) is 1H-pyrazol-5-yl sulfanyl hydrogen phosphate.
What is the SMILES notation for 1H-pyrazol-5-yl sulfanyl hydrogen phosphate?
The canonical SMILES for 1H-pyrazol-5-yl sulfanyl hydrogen phosphate is O=P(O)(OS)Oc1ccn[nH]1.
What is the InChIKey of 1H-pyrazol-5-yl sulfanyl hydrogen phosphate?
The InChIKey is ABUHXGRYGSBCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N2O4PS/c6-10(7,9-11)8-3-1-2-4-5-3/h1-2,11H,(H,4,5)(H,6,7).
What are the key properties of 1H-pyrazol-5-yl sulfanyl hydrogen phosphate?
1H-pyrazol-5-yl sulfanyl hydrogen phosphate has a molecular weight of 196.12 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl sulfanyl hydrogen phosphate is sourced from PubChem (CID 88718665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).