[1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid

C5H11N2O7P2+ — CID 101429576

IUPAC[1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C[n+]1ccc[nH]1)P(=O)(O)O
InChIInChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)4-7-3-1-2-6-7/h1-3,8H,4H2,(H4,9,10,11,12,13,14)/p+1
InChIKeyINKSSGUAUIBWSI-UHFFFAOYSA-O
MW273.10 g/mol
LogP-1.70
Rot. Bonds4

About [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid

[1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid (PubChem CID 101429576) has the molecular formula C5H11N2O7P2+ and a molecular weight of 273.10 g/mol. Its IUPAC name is [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid
PubChem CID101429576
Molecular FormulaC5H11N2O7P2+
Molecular Weight273.10 g/mol
Exact Mass273.00
IUPAC Name[1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid
SMILESO=P(O)(O)C(O)(C[n+]1ccc[nH]1)P(=O)(O)O
InChIInChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)4-7-3-1-2-6-7/h1-3,8H,4H2,(H4,9,10,11,12,13,14)/p+1
InChIKeyINKSSGUAUIBWSI-UHFFFAOYSA-O
XLogP-1.70
TPSA154.96 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.10
LogP ≤ 5-1.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
CID 59698334
sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
CID 23680015
zinc;phosphoric acid;1H-pyrrole;dichloride
CID 174905379
[1-hydroxy-2-(3-pentylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71625855
hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate
CID 59822041
CID 6331790
CID 6331790
[2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 165109866
carbanide;bis([1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid);bis(hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate);hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxide
CID 162301466
carbanide;carbanylium;[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]-2-phosphonoethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;methane
CID 162272433
carbanide;[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid;bis(hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate);hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]-2-phosphonoethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydrate
CID 162300765
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 10955930

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid?
The IUPAC name of [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid (CID 101429576) is [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid is O=P(O)(O)C(O)(C[n+]1ccc[nH]1)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid?
The InChIKey is INKSSGUAUIBWSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)4-7-3-1-2-6-7/h1-3,8H,4H2,(H4,9,10,11,12,13,14)/p+1.
What are the key properties of [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid?
[1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid has a molecular weight of 273.10 g/mol, XLogP of -1.70, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid is sourced from PubChem (CID 101429576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).