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

C19H27N3O4 — CID 137487728

IUPAC2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid
SMILESCC(C)(COCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-19(2,18(23)24)14-25-11-5-3-4-6-12-26-15-7-8-16(20-13-15)17-9-10-21-22-17/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOBUOJMNMVGAOLO-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.54
Rot. Bonds12

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

2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid (PubChem CID 137487728) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid
PubChem CID137487728
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid
SMILESCC(C)(COCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-19(2,18(23)24)14-25-11-5-3-4-6-12-26-15-7-8-16(20-13-15)17-9-10-21-22-17/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOBUOJMNMVGAOLO-UHFFFAOYSA-N
XLogP3.54
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid (CID 137487728) is 2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid is CC(C)(COCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid?
The InChIKey is OBUOJMNMVGAOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,18(23)24)14-25-11-5-3-4-6-12-26-15-7-8-16(20-13-15)17-9-10-21-22-17/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid?
2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[6-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]hexoxy]propanoic acid is sourced from PubChem (CID 137487728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).