[2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid

C10H17N2O4P — CID 141201173

IUPAC[2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid
SMILESCc1c(C(=O)CP(=O)(O)O)cnn1C(C)(C)C
InChIInChI=1S/C10H17N2O4P/c1-7-8(9(13)6-17(14,15)16)5-11-12(7)10(2,3)4/h5H,6H2,1-4H3,(H2,14,15,16)
InChIKeyKKXDJALXMQTIBQ-UHFFFAOYSA-N
MW260.23 g/mol
LogP1.31
Rot. Bonds3

About [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid

[2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid (PubChem CID 141201173) has the molecular formula C10H17N2O4P and a molecular weight of 260.23 g/mol. Its IUPAC name is [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid
PubChem CID141201173
Molecular FormulaC10H17N2O4P
Molecular Weight260.23 g/mol
Exact Mass260.09
IUPAC Name[2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid
SMILESCc1c(C(=O)CP(=O)(O)O)cnn1C(C)(C)C
InChIInChI=1S/C10H17N2O4P/c1-7-8(9(13)6-17(14,15)16)5-11-12(7)10(2,3)4/h5H,6H2,1-4H3,(H2,14,15,16)
InChIKeyKKXDJALXMQTIBQ-UHFFFAOYSA-N
XLogP1.31
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
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 [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid (CID 141201173) is [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid is Cc1c(C(=O)CP(=O)(O)O)cnn1C(C)(C)C.
What is the InChIKey of [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid?
The InChIKey is KKXDJALXMQTIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O4P/c1-7-8(9(13)6-17(14,15)16)5-11-12(7)10(2,3)4/h5H,6H2,1-4H3,(H2,14,15,16).
What are the key properties of [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid?
[2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid has a molecular weight of 260.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-tert-butyl-5-methylpyrazol-4-yl)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 141201173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).