2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid

C18H25N3O3 — CID 142526721

IUPAC2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid
SMILESCC(C)(CCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C18H25N3O3/c1-18(2,17(22)23)10-5-3-4-6-12-24-14-7-8-15(19-13-14)16-9-11-20-21-16/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLSTAMSMNWAGULN-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.91
Rot. Bonds10

About 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid

2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid (PubChem CID 142526721) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid
PubChem CID142526721
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid
SMILESCC(C)(CCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C18H25N3O3/c1-18(2,17(22)23)10-5-3-4-6-12-24-14-7-8-15(19-13-14)16-9-11-20-21-16/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyLSTAMSMNWAGULN-UHFFFAOYSA-N
XLogP3.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid?
The IUPAC name of 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid (CID 142526721) is 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid.
What is the SMILES notation for 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid?
The canonical SMILES for 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid is CC(C)(CCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid?
The InChIKey is LSTAMSMNWAGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,17(22)23)10-5-3-4-6-12-24-14-7-8-15(19-13-14)16-9-11-20-21-16/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid?
2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid has a molecular weight of 331.42 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-8-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]octanoic acid is sourced from PubChem (CID 142526721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).