2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid

C17H19N3O5 — CID 119231234

IUPAC2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid
SMILESCC1(C)Cc2cccc(OCC(=O)Nc3ccn(CC(=O)O)n3)c2O1
InChIInChI=1S/C17H19N3O5/c1-17(2)8-11-4-3-5-12(16(11)25-17)24-10-14(21)18-13-6-7-20(19-13)9-15(22)23/h3-7H,8-10H2,1-2H3,(H,22,23)(H,18,19,21)
InChIKeyXGPZAOFTVCNWNP-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.70
Rot. Bonds6

About 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 119231234) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID119231234
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid
SMILESCC1(C)Cc2cccc(OCC(=O)Nc3ccn(CC(=O)O)n3)c2O1
InChIInChI=1S/C17H19N3O5/c1-17(2)8-11-4-3-5-12(16(11)25-17)24-10-14(21)18-13-6-7-20(19-13)9-15(22)23/h3-7H,8-10H2,1-2H3,(H,22,23)(H,18,19,21)
InChIKeyXGPZAOFTVCNWNP-UHFFFAOYSA-N
XLogP1.70
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(5-propan-2-yl-2-pyridinyl)acetamide
CID 147150621
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-methylphenyl)acetamide
CID 7899894
N-(4-bromophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 7946386
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-methylphenyl)acetamide
CID 18074370
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-ethylphenyl)acetamide
CID 26697232
N-(2,3-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8864084
dimethyl 5-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 7959511
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)acetamide
CID 31520101
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]acetamide
CID 90564912
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 16550540
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7702216
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide
CID 86266333

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid (CID 119231234) is 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid is CC1(C)Cc2cccc(OCC(=O)Nc3ccn(CC(=O)O)n3)c2O1.
What is the InChIKey of 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is XGPZAOFTVCNWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-17(2)8-11-4-3-5-12(16(11)25-17)24-10-14(21)18-13-6-7-20(19-13)9-15(22)23/h3-7H,8-10H2,1-2H3,(H,22,23)(H,18,19,21).
What are the key properties of 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 345.36 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119231234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).