2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid

C17H21N3O4 — CID 119231451

IUPAC2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C17H21N3O4/c1-10-7-13(24-9-17(22)23)5-6-15(10)18-16(21)8-14-11(2)19-20(4)12(14)3/h5-7H,8-9H2,1-4H3,(H,18,21)(H,22,23)
InChIKeyJJXSMMQUPBUTPL-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.99
Rot. Bonds6

About 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid

2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid (PubChem CID 119231451) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid
PubChem CID119231451
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C17H21N3O4/c1-10-7-13(24-9-17(22)23)5-6-15(10)18-16(21)8-14-11(2)19-20(4)12(14)3/h5-7H,8-9H2,1-4H3,(H,18,21)(H,22,23)
InChIKeyJJXSMMQUPBUTPL-UHFFFAOYSA-N
XLogP1.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24665858
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
CID 119231845
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231676
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231412
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 104739935
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43171756
2-[4-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231680
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
CID 43360913
2-[4-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231516

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid (CID 119231451) is 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)Cc1c(C)nn(C)c1C.
What is the InChIKey of 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid?
The InChIKey is JJXSMMQUPBUTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-7-13(24-9-17(22)23)5-6-15(10)18-16(21)8-14-11(2)19-20(4)12(14)3/h5-7H,8-9H2,1-4H3,(H,18,21)(H,22,23).
What are the key properties of 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid?
2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 119231451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).