2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid

C19H27N3O4 — CID 142526580

IUPAC2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid
SMILESCC(C)(OCCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-19(2,18(23)24)26-13-7-5-3-4-6-12-25-15-8-9-16(20-14-15)17-10-11-21-22-17/h8-11,14H,3-7,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIMRNTQAZUTUQAV-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.68
Rot. Bonds12

About 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid

2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid (PubChem CID 142526580) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid
PubChem CID142526580
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid
SMILESCC(C)(OCCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-19(2,18(23)24)26-13-7-5-3-4-6-12-25-15-8-9-16(20-14-15)17-10-11-21-22-17/h8-11,14H,3-7,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIMRNTQAZUTUQAV-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid (CID 142526580) is 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid is CC(C)(OCCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid?
The InChIKey is IMRNTQAZUTUQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,18(23)24)26-13-7-5-3-4-6-12-25-15-8-9-16(20-14-15)17-10-11-21-22-17/h8-11,14H,3-7,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid?
2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]propanoic acid is sourced from PubChem (CID 142526580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).