dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C23H24N2O5 — CID 169389616

IUPACdimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(C)(C)C)c(O)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H24N2O5/c1-23(2,3)16-12-11-14(13-17(16)26)19-18(21(27)29-4)20(22(28)30-5)25(24-19)15-9-7-6-8-10-15/h6-13,26H,1-5H3
InChIKeyBYFIQXUZPWDQRJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.12
Rot. Bonds4

About dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389616) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389616
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namedimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(C)(C)C)c(O)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C23H24N2O5/c1-23(2,3)16-12-11-14(13-17(16)26)19-18(21(27)29-4)20(22(28)30-5)25(24-19)15-9-7-6-8-10-15/h6-13,26H,1-5H3
InChIKeyBYFIQXUZPWDQRJ-UHFFFAOYSA-N
XLogP4.12
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389616) is dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(C(C)(C)C)c(O)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is BYFIQXUZPWDQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-23(2,3)16-12-11-14(13-17(16)26)19-18(21(27)29-4)20(22(28)30-5)25(24-19)15-9-7-6-8-10-15/h6-13,26H,1-5H3.
What are the key properties of dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-tert-butyl-3-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).