3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

C25H24N2O3 — CID 10157813

IUPAC3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C25H24N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-9,13-14,16-17H,10-12,15,18H2,(H,28,29)
InChIKeySREGRCFSXVBPIJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.72
Rot. Bonds9

About 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (PubChem CID 10157813) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
PubChem CID10157813
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIInChI=1S/C25H24N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-9,13-14,16-17H,10-12,15,18H2,(H,28,29)
InChIKeySREGRCFSXVBPIJ-UHFFFAOYSA-N
XLogP4.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (CID 10157813) is 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1.
What is the InChIKey of 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The InChIKey is SREGRCFSXVBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-9,13-14,16-17H,10-12,15,18H2,(H,28,29).
What are the key properties of 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10157813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).