2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid

C17H23N3O3 — CID 137487774

IUPAC2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid
SMILESCC(C)(CCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C17H23N3O3/c1-17(2,16(21)22)9-4-3-5-11-23-13-6-7-14(18-12-13)15-8-10-19-20-15/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySIVPLZRSOZKVKD-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.52
Rot. Bonds9

About 2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid

2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid (PubChem CID 137487774) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid
PubChem CID137487774
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid
SMILESCC(C)(CCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C17H23N3O3/c1-17(2,16(21)22)9-4-3-5-11-23-13-6-7-14(18-12-13)15-8-10-19-20-15/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeySIVPLZRSOZKVKD-UHFFFAOYSA-N
XLogP3.52
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.52
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-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid?
The IUPAC name of 2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid (CID 137487774) is 2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid.
What is the SMILES notation for 2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid?
The canonical SMILES for 2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid is CC(C)(CCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid?
The InChIKey is SIVPLZRSOZKVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,16(21)22)9-4-3-5-11-23-13-6-7-14(18-12-13)15-8-10-19-20-15/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid?
2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid has a molecular weight of 317.39 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptanoic acid is sourced from PubChem (CID 137487774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).