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

C19H27N3O4 — CID 142526781

IUPAC2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid
SMILESCCC(OCCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-2-18(19(23)24)26-13-7-5-3-4-6-12-25-15-8-9-16(20-14-15)17-10-11-21-22-17/h8-11,14,18H,2-7,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyMZZPPPJXAZQVIH-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.68
Rot. Bonds13

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

2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid (PubChem CID 142526781) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid.

Molecular Properties

Compound Name2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid
PubChem CID142526781
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid
SMILESCCC(OCCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C19H27N3O4/c1-2-18(19(23)24)26-13-7-5-3-4-6-12-25-15-8-9-16(20-14-15)17-10-11-21-22-17/h8-11,14,18H,2-7,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyMZZPPPJXAZQVIH-UHFFFAOYSA-N
XLogP3.68
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid?
The IUPAC name of 2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid (CID 142526781) is 2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid.
What is the SMILES notation for 2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid?
The canonical SMILES for 2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid is CCC(OCCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O.
What is the InChIKey of 2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid?
The InChIKey is MZZPPPJXAZQVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-18(19(23)24)26-13-7-5-3-4-6-12-25-15-8-9-16(20-14-15)17-10-11-21-22-17/h8-11,14,18H,2-7,12-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid?
2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid has a molecular weight of 361.44 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]heptoxy]butanoic acid is sourced from PubChem (CID 142526781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).