trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium

C4H8N3O6P2+ — CID 57168551

IUPACtrihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium
SMILESO=P(O)(O)C(=Nc1ccn[nH]1)[P+](O)(O)O
InChIInChI=1S/C4H7N3O6P2/c8-14(9,10)4(15(11,12)13)6-3-1-2-5-7-3/h1-2,8-10H,(H2-,5,7,11,12,13)/p+1
InChIKeyDJLQZMBGHVDXDN-UHFFFAOYSA-O
MW256.07 g/mol
LogP-0.69
Rot. Bonds3

About trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium

trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium (PubChem CID 57168551) has the molecular formula C4H8N3O6P2+ and a molecular weight of 256.07 g/mol. Its IUPAC name is trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium.

Molecular Properties

Compound Nametrihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium
PubChem CID57168551
Molecular FormulaC4H8N3O6P2+
Molecular Weight256.07 g/mol
Exact Mass255.99
IUPAC Nametrihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium
SMILESO=P(O)(O)C(=Nc1ccn[nH]1)[P+](O)(O)O
InChIInChI=1S/C4H7N3O6P2/c8-14(9,10)4(15(11,12)13)6-3-1-2-5-7-3/h1-2,8-10H,(H2-,5,7,11,12,13)/p+1
InChIKeyDJLQZMBGHVDXDN-UHFFFAOYSA-O
XLogP-0.69
TPSA159.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.07
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium?
The IUPAC name of trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium (CID 57168551) is trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium.
What is the SMILES notation for trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium?
The canonical SMILES for trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium is O=P(O)(O)C(=Nc1ccn[nH]1)[P+](O)(O)O.
What is the InChIKey of trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium?
The InChIKey is DJLQZMBGHVDXDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7N3O6P2/c8-14(9,10)4(15(11,12)13)6-3-1-2-5-7-3/h1-2,8-10H,(H2-,5,7,11,12,13)/p+1.
What are the key properties of trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium?
trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium has a molecular weight of 256.07 g/mol, XLogP of -0.69, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[C-phosphono-N-(1H-pyrazol-5-yl)carbonimidoyl]phosphanium is sourced from PubChem (CID 57168551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).