4,5-diphenyl-1H-pyrazole;triethyl phosphate

C21H27N2O4P — CID 175485113

IUPAC4,5-diphenyl-1H-pyrazole;triethyl phosphate
SMILESCCOP(=O)(OCC)OCC.c1ccc(-c2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C15H12N2.C6H15O4P/c1-3-7-12(8-4-1)14-11-16-17-15(14)13-9-5-2-6-10-13;1-4-8-11(7,9-5-2)10-6-3/h1-11H,(H,16,17);4-6H2,1-3H3
InChIKeyXSVPTTUKKYDRQC-UHFFFAOYSA-N
MW402.43 g/mol
LogP5.95
Rot. Bonds8

About 4,5-diphenyl-1H-pyrazole;triethyl phosphate

4,5-diphenyl-1H-pyrazole;triethyl phosphate (PubChem CID 175485113) has the molecular formula C21H27N2O4P and a molecular weight of 402.43 g/mol. Its IUPAC name is 4,5-diphenyl-1H-pyrazole;triethyl phosphate.

Molecular Properties

Compound Name4,5-diphenyl-1H-pyrazole;triethyl phosphate
PubChem CID175485113
Molecular FormulaC21H27N2O4P
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name4,5-diphenyl-1H-pyrazole;triethyl phosphate
SMILESCCOP(=O)(OCC)OCC.c1ccc(-c2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C15H12N2.C6H15O4P/c1-3-7-12(8-4-1)14-11-16-17-15(14)13-9-5-2-6-10-13;1-4-8-11(7,9-5-2)10-6-3/h1-11H,(H,16,17);4-6H2,1-3H3
InChIKeyXSVPTTUKKYDRQC-UHFFFAOYSA-N
XLogP5.95
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-1H-pyrazole;triethyl phosphate?
The IUPAC name of 4,5-diphenyl-1H-pyrazole;triethyl phosphate (CID 175485113) is 4,5-diphenyl-1H-pyrazole;triethyl phosphate.
What is the SMILES notation for 4,5-diphenyl-1H-pyrazole;triethyl phosphate?
The canonical SMILES for 4,5-diphenyl-1H-pyrazole;triethyl phosphate is CCOP(=O)(OCC)OCC.c1ccc(-c2cn[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 4,5-diphenyl-1H-pyrazole;triethyl phosphate?
The InChIKey is XSVPTTUKKYDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2.C6H15O4P/c1-3-7-12(8-4-1)14-11-16-17-15(14)13-9-5-2-6-10-13;1-4-8-11(7,9-5-2)10-6-3/h1-11H,(H,16,17);4-6H2,1-3H3.
What are the key properties of 4,5-diphenyl-1H-pyrazole;triethyl phosphate?
4,5-diphenyl-1H-pyrazole;triethyl phosphate has a molecular weight of 402.43 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-1H-pyrazole;triethyl phosphate is sourced from PubChem (CID 175485113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).