2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid

C17H21N3O4 — CID 119224731

IUPAC2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid
SMILESCc1cc(C)n(C(C)CC(=O)Nc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C17H21N3O4/c1-11-7-12(2)20(19-11)13(3)8-16(21)18-14-5-4-6-15(9-14)24-10-17(22)23/h4-7,9,13H,8,10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyZKYQSYHEEDAPNV-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.55
Rot. Bonds7

About 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid

2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid (PubChem CID 119224731) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid
PubChem CID119224731
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid
SMILESCc1cc(C)n(C(C)CC(=O)Nc2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C17H21N3O4/c1-11-7-12(2)20(19-11)13(3)8-16(21)18-14-5-4-6-15(9-14)24-10-17(22)23/h4-7,9,13H,8,10H2,1-3H3,(H,18,21)(H,22,23)
InChIKeyZKYQSYHEEDAPNV-UHFFFAOYSA-N
XLogP2.55
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid
CID 119351659
3-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)butanamide
CID 15943628
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
CID 8722005
N-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46339574
3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid
CID 119252268
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
2-[3-[[2-(4-methylpentanoylamino)acetyl]amino]phenoxy]acetic acid
CID 119224874
2-[3-[[2-(2-methoxyethylamino)acetyl]amino]phenoxy]acetic acid
CID 79282011
(3S)-N-(3-chloro-2-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693215
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 92693235
(3S)-N-(3-methoxyphenyl)-3-(3-methylpyrazol-1-yl)butanamide
CID 92708150
(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92708113

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid (CID 119224731) is 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid is Cc1cc(C)n(C(C)CC(=O)Nc2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid?
The InChIKey is ZKYQSYHEEDAPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-7-12(2)20(19-11)13(3)8-16(21)18-14-5-4-6-15(9-14)24-10-17(22)23/h4-7,9,13H,8,10H2,1-3H3,(H,18,21)(H,22,23).
What are the key properties of 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid?
2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenoxy]acetic acid is sourced from PubChem (CID 119224731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).