[2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid

C15H16F3N2O4P — CID 87372060

IUPAC[2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC(=O)c1cnn(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C15H16F3N2O4P/c1-2-24-25(22,23)10-13(21)12-8-19-20(14(12)15(16,17)18)9-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,22,23)
InChIKeyMOLOVSWHHGWYHM-UHFFFAOYSA-N
MW376.27 g/mol
LogP3.35
Rot. Bonds7

About [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid

[2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid (PubChem CID 87372060) has the molecular formula C15H16F3N2O4P and a molecular weight of 376.27 g/mol. Its IUPAC name is [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid
PubChem CID87372060
Molecular FormulaC15H16F3N2O4P
Molecular Weight376.27 g/mol
Exact Mass376.08
IUPAC Name[2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC(=O)c1cnn(Cc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C15H16F3N2O4P/c1-2-24-25(22,23)10-13(21)12-8-19-20(14(12)15(16,17)18)9-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,22,23)
InChIKeyMOLOVSWHHGWYHM-UHFFFAOYSA-N
XLogP3.35
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43471149
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethoxy-[2-oxo-2-[5-(trifluoromethyl)furan-2-yl]ethyl]phosphinic acid
CID 87797224
ethoxy-[2-[5-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl]phosphinic acid
CID 87371519
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
1-(1-benzyl-5-fluoropyrazol-4-yl)ethanone
CID 115030502
ethyl 1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 171089805
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-benzyl-5-ethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazole-4-carboxamide
CID 78873186
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethoxy-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phosphinic acid
CID 87761081

Frequently Asked Questions

What is the IUPAC name of [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid?
The IUPAC name of [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid (CID 87372060) is [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid.
What is the SMILES notation for [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid?
The canonical SMILES for [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid is CCOP(=O)(O)CC(=O)c1cnn(Cc2ccccc2)c1C(F)(F)F.
What is the InChIKey of [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid?
The InChIKey is MOLOVSWHHGWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N2O4P/c1-2-24-25(22,23)10-13(21)12-8-19-20(14(12)15(16,17)18)9-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,22,23).
What are the key properties of [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid?
[2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid has a molecular weight of 376.27 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-benzyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxoethyl]-ethoxyphosphinic acid is sourced from PubChem (CID 87372060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).