3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

C25H30N2O3 — CID 174471606

IUPAC3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESCc1cccc(CCCCCOc2cc(Cn3cccn3)ccc2CCC(=O)O)c1
InChIInChI=1S/C25H30N2O3/c1-20-7-5-9-21(17-20)8-3-2-4-16-30-24-18-22(19-27-15-6-14-26-27)10-11-23(24)12-13-25(28)29/h5-7,9-11,14-15,17-18H,2-4,8,12-13,16,19H2,1H3,(H,28,29)
InChIKeyDMXARNGTGJBTJU-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.05
Rot. Bonds12

About 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (PubChem CID 174471606) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
PubChem CID174471606
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESCc1cccc(CCCCCOc2cc(Cn3cccn3)ccc2CCC(=O)O)c1
InChIInChI=1S/C25H30N2O3/c1-20-7-5-9-21(17-20)8-3-2-4-16-30-24-18-22(19-27-15-6-14-26-27)10-11-23(24)12-13-25(28)29/h5-7,9-11,14-15,17-18H,2-4,8,12-13,16,19H2,1H3,(H,28,29)
InChIKeyDMXARNGTGJBTJU-UHFFFAOYSA-N
XLogP5.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 174458821
3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 23017509
3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 23017056
1-[[3-(2-naphthalen-2-ylethoxy)-4-propylphenyl]methyl]pyrazole
CID 142213921
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
1-[[3-(3-phenylpropoxy)phenyl]methyl]pyrazole
CID 141063821
N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
CID 23017749
3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid
CID 163625800
1-naphthalen-2-yl-2-[2-propyl-5-(pyrazol-1-ylmethyl)phenoxy]ethanone
CID 142213877
3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanenitrile
CID 142213900
(E)-3-(2-methoxy-5-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
CID 46424056
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (CID 174471606) is 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is Cc1cccc(CCCCCOc2cc(Cn3cccn3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The InChIKey is DMXARNGTGJBTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-20-7-5-9-21(17-20)8-3-2-4-16-30-24-18-22(19-27-15-6-14-26-27)10-11-23(24)12-13-25(28)29/h5-7,9-11,14-15,17-18H,2-4,8,12-13,16,19H2,1H3,(H,28,29).
What are the key properties of 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 174471606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).