1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole

C19H21N2O2P — CID 12035827

IUPAC1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCOP(=O)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C19H21N2O2P/c1-16-15-17(2)21(20-16)13-14-23-24(22,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15H,13-14H2,1-2H3
InChIKeyAEXZLRHURIENHG-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.45
Rot. Bonds6

About 1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole

1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole (PubChem CID 12035827) has the molecular formula C19H21N2O2P and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole
PubChem CID12035827
Molecular FormulaC19H21N2O2P
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(CCOP(=O)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C19H21N2O2P/c1-16-15-17(2)21(20-16)13-14-23-24(22,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15H,13-14H2,1-2H3
InChIKeyAEXZLRHURIENHG-UHFFFAOYSA-N
XLogP3.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
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-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole (CID 12035827) is 1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole is Cc1cc(C)n(CCOP(=O)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole?
The InChIKey is AEXZLRHURIENHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2O2P/c1-16-15-17(2)21(20-16)13-14-23-24(22,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole?
1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole has a molecular weight of 340.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diphenylphosphoryloxyethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 12035827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).