ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate

C26H25N2O2P — CID 175794910

IUPACethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2P(c2ccccc2)c2ccccc2)n(C)n1
InChIInChI=1S/C26H25N2O2P/c1-3-30-26(29)24-19-21(28(2)27-24)18-20-12-10-11-17-25(20)31(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-17,19H,3,18H2,1-2H3
InChIKeyPGGMOQOPNAINJH-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.95
Rot. Bonds7

About ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate

ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate (PubChem CID 175794910) has the molecular formula C26H25N2O2P and a molecular weight of 428.47 g/mol. Its IUPAC name is ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate
PubChem CID175794910
Molecular FormulaC26H25N2O2P
Molecular Weight428.47 g/mol
Exact Mass428.17
IUPAC Nameethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2P(c2ccccc2)c2ccccc2)n(C)n1
InChIInChI=1S/C26H25N2O2P/c1-3-30-26(29)24-19-21(28(2)27-24)18-20-12-10-11-17-25(20)31(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-17,19H,3,18H2,1-2H3
InChIKeyPGGMOQOPNAINJH-UHFFFAOYSA-N
XLogP3.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate
CID 175851672
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121
butyl 2-diphenylphosphanylbenzoate
CID 87329990
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
CID 160757130
ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate
CID 15353981
ethyl 5-(2-methylpropyl)-1-(2-pyridin-2-ylethyl)pyrazole-3-carboxylate
CID 167877073
ethanol;ethyl acetate;triphenylphosphane
CID 87079685
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
ethyl 5-butyl-1-(4-phenylphenyl)pyrazole-3-carboxylate
CID 141430233

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate (CID 175794910) is ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2P(c2ccccc2)c2ccccc2)n(C)n1.
What is the InChIKey of ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is PGGMOQOPNAINJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2O2P/c1-3-30-26(29)24-19-21(28(2)27-24)18-20-12-10-11-17-25(20)31(22-13-6-4-7-14-22)23-15-8-5-9-16-23/h4-17,19H,3,18H2,1-2H3.
What are the key properties of ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate?
ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-diphenylphosphanylphenyl)methyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 175794910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).