dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate

C24H24N2O5 — CID 169389177

IUPACdimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(C)c3c(c2)CC(C)(C)O3)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H24N2O5/c1-14-11-15(12-16-13-24(2,3)31-21(14)16)19-18(22(27)29-4)20(23(28)30-5)26(25-19)17-9-7-6-8-10-17/h6-12H,13H2,1-5H3
InChIKeyKVXZPNRELZBASQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.13
Rot. Bonds4

About dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate

dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate (PubChem CID 169389177) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate
PubChem CID169389177
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namedimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(C)c3c(c2)CC(C)(C)O3)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H24N2O5/c1-14-11-15(12-16-13-24(2,3)31-21(14)16)19-18(22(27)29-4)20(23(28)30-5)26(25-19)17-9-7-6-8-10-17/h6-12H,13H2,1-5H3
InChIKeyKVXZPNRELZBASQ-UHFFFAOYSA-N
XLogP4.13
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate (CID 169389177) is dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc(C)c3c(c2)CC(C)(C)O3)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate?
The InChIKey is KVXZPNRELZBASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-14-11-15(12-16-13-24(2,3)31-21(14)16)19-18(22(27)29-4)20(23(28)30-5)26(25-19)17-9-7-6-8-10-17/h6-12H,13H2,1-5H3.
What are the key properties of dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate has a molecular weight of 420.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).