[1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid

C5H10N3O3P — CID 102600030

IUPAC[1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid
SMILESNCCn1cc(P(=O)(O)O)cn1
InChIInChI=1S/C5H10N3O3P/c6-1-2-8-4-5(3-7-8)12(9,10)11/h3-4H,1-2,6H2,(H2,9,10,11)
InChIKeyQQLJIYZOYJTDJO-UHFFFAOYSA-N
MW191.13 g/mol
LogP-1.36
Rot. Bonds3

About [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid

[1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid (PubChem CID 102600030) has the molecular formula C5H10N3O3P and a molecular weight of 191.13 g/mol. Its IUPAC name is [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid.

Molecular Properties

Compound Name[1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid
PubChem CID102600030
Molecular FormulaC5H10N3O3P
Molecular Weight191.13 g/mol
Exact Mass191.05
IUPAC Name[1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid
SMILESNCCn1cc(P(=O)(O)O)cn1
InChIInChI=1S/C5H10N3O3P/c6-1-2-8-4-5(3-7-8)12(9,10)11/h3-4H,1-2,6H2,(H2,9,10,11)
InChIKeyQQLJIYZOYJTDJO-UHFFFAOYSA-N
XLogP-1.36
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.13
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
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 [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid?
The IUPAC name of [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid (CID 102600030) is [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid.
What is the SMILES notation for [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid?
The canonical SMILES for [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid is NCCn1cc(P(=O)(O)O)cn1.
What is the InChIKey of [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid?
The InChIKey is QQLJIYZOYJTDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3O3P/c6-1-2-8-4-5(3-7-8)12(9,10)11/h3-4H,1-2,6H2,(H2,9,10,11).
What are the key properties of [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid?
[1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid has a molecular weight of 191.13 g/mol, XLogP of -1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)pyrazol-4-yl]phosphonic acid is sourced from PubChem (CID 102600030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).