4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole

C13H23N2O3P — CID 46189752

IUPAC4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole
SMILESCCOP(=O)(OCC)c1[nH]ncc1C1CCCCC1
InChIInChI=1S/C13H23N2O3P/c1-3-17-19(16,18-4-2)13-12(10-14-15-13)11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyVNLXRCUCJUBXGF-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.35
Rot. Bonds6

About 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole

4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole (PubChem CID 46189752) has the molecular formula C13H23N2O3P and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole.

Molecular Properties

Compound Name4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole
PubChem CID46189752
Molecular FormulaC13H23N2O3P
Molecular Weight286.31 g/mol
Exact Mass286.14
IUPAC Name4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole
SMILESCCOP(=O)(OCC)c1[nH]ncc1C1CCCCC1
InChIInChI=1S/C13H23N2O3P/c1-3-17-19(16,18-4-2)13-12(10-14-15-13)11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyVNLXRCUCJUBXGF-UHFFFAOYSA-N
XLogP3.35
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole?
The IUPAC name of 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole (CID 46189752) is 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole.
What is the SMILES notation for 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole?
The canonical SMILES for 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole is CCOP(=O)(OCC)c1[nH]ncc1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole?
The InChIKey is VNLXRCUCJUBXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N2O3P/c1-3-17-19(16,18-4-2)13-12(10-14-15-13)11-8-6-5-7-9-11/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole?
4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole has a molecular weight of 286.31 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-diethoxyphosphoryl-1H-pyrazole is sourced from PubChem (CID 46189752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).