dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C30H28N2O6 — CID 169388309

IUPACdimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(COc3ccc4c(c3)CCC4)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C30H28N2O6/c1-35-25-15-13-21(16-22(25)18-38-24-14-12-19-8-7-9-20(19)17-24)27-26(29(33)36-2)28(30(34)37-3)32(31-27)23-10-5-4-6-11-23/h4-6,10-17H,7-9,18H2,1-3H3
InChIKeyMAOYFLKKYRZDIL-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.19
Rot. Bonds8

About dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388309) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388309
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Namedimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)c(COc3ccc4c(c3)CCC4)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C30H28N2O6/c1-35-25-15-13-21(16-22(25)18-38-24-14-12-19-8-7-9-20(19)17-24)27-26(29(33)36-2)28(30(34)37-3)32(31-27)23-10-5-4-6-11-23/h4-6,10-17H,7-9,18H2,1-3H3
InChIKeyMAOYFLKKYRZDIL-UHFFFAOYSA-N
XLogP5.19
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169388309) is dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OC)c(COc3ccc4c(c3)CCC4)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is MAOYFLKKYRZDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-35-25-15-13-21(16-22(25)18-38-24-14-12-19-8-7-9-20(19)17-24)27-26(29(33)36-2)28(30(34)37-3)32(31-27)23-10-5-4-6-11-23/h4-6,10-17H,7-9,18H2,1-3H3.
What are the key properties of dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 512.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).