3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid

C17H22N2O4 — CID 122185442

IUPAC3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cc(C)nn2C)cc1
InChIInChI=1S/C17H22N2O4/c1-4-22-16(10-17(20)21)13-5-7-15(8-6-13)23-11-14-9-12(2)18-19(14)3/h5-9,16H,4,10-11H2,1-3H3,(H,20,21)
InChIKeyVLHKHZQZPUFOHZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.86
Rot. Bonds8

About 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid

3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 122185442) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID122185442
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cc(C)nn2C)cc1
InChIInChI=1S/C17H22N2O4/c1-4-22-16(10-17(20)21)13-5-7-15(8-6-13)23-11-14-9-12(2)18-19(14)3/h5-9,16H,4,10-11H2,1-3H3,(H,20,21)
InChIKeyVLHKHZQZPUFOHZ-UHFFFAOYSA-N
XLogP2.86
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-3-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]propanoic acid
CID 122185441
(3S)-3-[4-[[3-(dimethylamino)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564505
(3S)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564471
(3R)-3-[4-[3-(3,4-dichlorophenyl)propoxy]phenyl]-3-ethoxypropanoic acid
CID 124564472
(3R)-3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 124564510
2-(2,5-dimethylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114978856
(3S)-3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoic acid
CID 70836468
3-ethoxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 68883601
(1R)-1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 79025674
(NZ)-N-[1-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]propan-2-ylidene]hydroxylamine
CID 115495504
3-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-ethoxypropanoic acid
CID 67058088
3-ethoxy-3-[4-[(1-phenylpiperidin-4-yl)methoxy]phenyl]propanoic acid
CID 67058139

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid (CID 122185442) is 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCc2cc(C)nn2C)cc1.
What is the InChIKey of 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is VLHKHZQZPUFOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-22-16(10-17(20)21)13-5-7-15(8-6-13)23-11-14-9-12(2)18-19(14)3/h5-9,16H,4,10-11H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid?
3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 122185442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).