ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C16H23N2O5P — CID 170722113

IUPACethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(P(=O)(OCC)OCC)C1
InChIInChI=1S/C16H23N2O5P/c1-4-21-16(19)14-12-15(24(20,22-5-2)23-6-3)18(17-14)13-10-8-7-9-11-13/h7-11,15H,4-6,12H2,1-3H3
InChIKeyBDWPEWHTFPDEGX-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.41
Rot. Bonds8

About ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 170722113) has the molecular formula C16H23N2O5P and a molecular weight of 354.34 g/mol. Its IUPAC name is ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID170722113
Molecular FormulaC16H23N2O5P
Molecular Weight354.34 g/mol
Exact Mass354.13
IUPAC Nameethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(P(=O)(OCC)OCC)C1
InChIInChI=1S/C16H23N2O5P/c1-4-21-16(19)14-12-15(24(20,22-5-2)23-6-3)18(17-14)13-10-8-7-9-11-13/h7-11,15H,4-6,12H2,1-3H3
InChIKeyBDWPEWHTFPDEGX-UHFFFAOYSA-N
XLogP3.41
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cyano-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 13261362
4-butyl 3-ethyl 1-phenyl-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 3897575
3-ethyl 4-methyl 1-phenyl-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 326978
Ethyl (Z)-3-(N'-methyl-N-phenylhydrazono)-2-butanoate
CID 5463131
Ethyl 1-phenyl-5-(trifluoromethyl)-4,5-dihydro-1h-pyrazole-3-carboxylate
CID 162368653
ethyl (3R)-3-cyano-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 28819003
Ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2lambda5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 135026343
ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 139229192
ethyl (3S)-3-butoxy-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 139229193
Ethyl (E)-3-(N'-methyl-N'-phenylhydrazono)-2-butanoate
CID 5463132
ethyl 1-(2,4-difluorophenyl)-5-ethoxy-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 75525794
ethyl (3R)-2-(2,4-difluorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate
CID 97539676

Frequently Asked Questions

What is the IUPAC name of ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 170722113) is ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(P(=O)(OCC)OCC)C1.
What is the InChIKey of ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is BDWPEWHTFPDEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O5P/c1-4-21-16(19)14-12-15(24(20,22-5-2)23-6-3)18(17-14)13-10-8-7-9-11-13/h7-11,15H,4-6,12H2,1-3H3.
What are the key properties of ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 354.34 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 170722113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).