4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid

C23H21N3O4 — CID 2121569

IUPAC4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)CCC(=O)O
InChIInChI=1S/C23H21N3O4/c1-25(21(27)11-12-22(28)29)14-17-15-26(18-8-3-2-4-9-18)24-23(17)20-13-16-7-5-6-10-19(16)30-20/h2-10,13,15H,11-12,14H2,1H3,(H,28,29)
InChIKeyDFWWUYWYJQMTLP-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.11
Rot. Bonds7

About 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid

4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid (PubChem CID 2121569) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
PubChem CID2121569
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)CCC(=O)O
InChIInChI=1S/C23H21N3O4/c1-25(21(27)11-12-22(28)29)14-17-15-26(18-8-3-2-4-9-18)24-23(17)20-13-16-7-5-6-10-19(16)30-20/h2-10,13,15H,11-12,14H2,1H3,(H,28,29)
InChIKeyDFWWUYWYJQMTLP-UHFFFAOYSA-N
XLogP4.11
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid (CID 2121569) is 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid is CN(Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is DFWWUYWYJQMTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-25(21(27)11-12-22(28)29)14-17-15-26(18-8-3-2-4-9-18)24-23(17)20-13-16-7-5-6-10-19(16)30-20/h2-10,13,15H,11-12,14H2,1H3,(H,28,29).
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid?
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 403.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 2121569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).