[phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid

C4H9N3O6P2 — CID 19992057

IUPAC[phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccn[nH]1)P(=O)(O)O
InChIInChI=1S/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)6-3-1-2-5-7-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyFKBJCVYRQWSLBW-UHFFFAOYSA-N
MW257.08 g/mol
LogP-0.54
Rot. Bonds4

About [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid

[phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid (PubChem CID 19992057) has the molecular formula C4H9N3O6P2 and a molecular weight of 257.08 g/mol. Its IUPAC name is [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid.

Molecular Properties

Compound Name[phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid
PubChem CID19992057
Molecular FormulaC4H9N3O6P2
Molecular Weight257.08 g/mol
Exact Mass257.00
IUPAC Name[phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1ccn[nH]1)P(=O)(O)O
InChIInChI=1S/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)6-3-1-2-5-7-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
InChIKeyFKBJCVYRQWSLBW-UHFFFAOYSA-N
XLogP-0.54
TPSA155.77 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.08
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid?
The IUPAC name of [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid (CID 19992057) is [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid.
What is the SMILES notation for [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid?
The canonical SMILES for [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid is O=P(O)(O)C(Nc1ccn[nH]1)P(=O)(O)O.
What is the InChIKey of [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid?
The InChIKey is FKBJCVYRQWSLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O6P2/c8-14(9,10)4(15(11,12)13)6-3-1-2-5-7-3/h1-2,4H,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13).
What are the key properties of [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid?
[phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid has a molecular weight of 257.08 g/mol, XLogP of -0.54, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphono-(1H-pyrazol-5-ylamino)methyl]phosphonic acid is sourced from PubChem (CID 19992057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).