dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C28H24N2O6 — CID 169389820

IUPACdimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(-c3ccccc3C3OCCO3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H24N2O6/c1-33-26(31)23-24(29-30(25(23)27(32)34-2)20-8-4-3-5-9-20)19-14-12-18(13-15-19)21-10-6-7-11-22(21)28-35-16-17-36-28/h3-15,28H,16-17H2,1-2H3
InChIKeyZDRAUKATSIMODJ-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.82
Rot. Bonds6

About dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389820) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389820
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Namedimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(-c3ccccc3C3OCCO3)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H24N2O6/c1-33-26(31)23-24(29-30(25(23)27(32)34-2)20-8-4-3-5-9-20)19-14-12-18(13-15-19)21-10-6-7-11-22(21)28-35-16-17-36-28/h3-15,28H,16-17H2,1-2H3
InChIKeyZDRAUKATSIMODJ-UHFFFAOYSA-N
XLogP4.82
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389820) is dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(-c3ccccc3C3OCCO3)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is ZDRAUKATSIMODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-33-26(31)23-24(29-30(25(23)27(32)34-2)20-8-4-3-5-9-20)19-14-12-18(13-15-19)21-10-6-7-11-22(21)28-35-16-17-36-28/h3-15,28H,16-17H2,1-2H3.
What are the key properties of dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 484.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).