3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

C23H27N3O3 — CID 23017509

IUPAC3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESCCN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)O)c1ccccc1
InChIInChI=1S/C23H27N3O3/c1-2-25(21-7-4-3-5-8-21)15-16-29-22-17-19(18-26-14-6-13-24-26)9-10-20(22)11-12-23(27)28/h3-10,13-14,17H,2,11-12,15-16,18H2,1H3,(H,27,28)
InChIKeyRPYQWTDIFLJFTG-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.85
Rot. Bonds11

About 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (PubChem CID 23017509) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
PubChem CID23017509
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESCCN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)O)c1ccccc1
InChIInChI=1S/C23H27N3O3/c1-2-25(21-7-4-3-5-8-21)15-16-29-22-17-19(18-26-14-6-13-24-26)9-10-20(22)11-12-23(27)28/h3-10,13-14,17H,2,11-12,15-16,18H2,1H3,(H,27,28)
InChIKeyRPYQWTDIFLJFTG-UHFFFAOYSA-N
XLogP3.85
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 174458821
3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 174471606
3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile
CID 142213900
3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 23017056
3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid
CID 163625800
1-[[3-(2-naphthalen-2-ylethoxy)-4-propylphenyl]methyl]pyrazole
CID 142213921
1-naphthalen-2-yl-2-[2-propyl-5-(pyrazol-1-ylmethyl)phenoxy]ethanone
CID 142213877
N-(5-bromo-2-methoxyphenyl)sulfinyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 142214191
N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
CID 23017749
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017532
N-[2-[2-[3-[(4,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]benzamide
CID 163830201
3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
CID 23017744

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (CID 23017509) is 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is CCN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The InChIKey is RPYQWTDIFLJFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-25(21-7-4-3-5-8-21)15-16-29-22-17-19(18-26-14-6-13-24-26)9-10-20(22)11-12-23(27)28/h3-10,13-14,17H,2,11-12,15-16,18H2,1H3,(H,27,28).
What are the key properties of 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid has a molecular weight of 393.49 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).