ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate

C20H29N2O3P — CID 90002278

IUPACethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1-c1ccc(P(=O)(CC)CC)cc1
InChIInChI=1S/C20H29N2O3P/c1-7-25-19(23)17-14-18(20(4,5)6)21-22(17)15-10-12-16(13-11-15)26(24,8-2)9-3/h10-14H,7-9H2,1-6H3
InChIKeySMLHCWHAVGVQDW-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.37
Rot. Bonds6

About ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate

ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate (PubChem CID 90002278) has the molecular formula C20H29N2O3P and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate
PubChem CID90002278
Molecular FormulaC20H29N2O3P
Molecular Weight376.44 g/mol
Exact Mass376.19
IUPAC Nameethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1-c1ccc(P(=O)(CC)CC)cc1
InChIInChI=1S/C20H29N2O3P/c1-7-25-19(23)17-14-18(20(4,5)6)21-22(17)15-10-12-16(13-11-15)26(24,8-2)9-3/h10-14H,7-9H2,1-6H3
InChIKeySMLHCWHAVGVQDW-UHFFFAOYSA-N
XLogP4.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
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 ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate (CID 90002278) is ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(C)(C)C)nn1-c1ccc(P(=O)(CC)CC)cc1.
What is the InChIKey of ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate?
The InChIKey is SMLHCWHAVGVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N2O3P/c1-7-25-19(23)17-14-18(20(4,5)6)21-22(17)15-10-12-16(13-11-15)26(24,8-2)9-3/h10-14H,7-9H2,1-6H3.
What are the key properties of ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate?
ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 90002278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).