2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid

C19H27N3O3 — CID 149482052

IUPAC2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid
SMILESCC(C)(CCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C19H27N3O3/c1-19(2,18(23)24)11-6-4-3-5-7-13-25-15-8-9-16(20-14-15)17-10-12-21-22-17/h8-10,12,14H,3-7,11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZDLQUNCWXWBJTP-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.30
Rot. Bonds11

About 2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid

2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid (PubChem CID 149482052) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid
PubChem CID149482052
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid
SMILESCC(C)(CCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O
InChIInChI=1S/C19H27N3O3/c1-19(2,18(23)24)11-6-4-3-5-7-13-25-15-8-9-16(20-14-15)17-10-12-21-22-17/h8-10,12,14H,3-7,11,13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZDLQUNCWXWBJTP-UHFFFAOYSA-N
XLogP4.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.30
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-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid?
The IUPAC name of 2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid (CID 149482052) is 2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid.
What is the SMILES notation for 2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid?
The canonical SMILES for 2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid is CC(C)(CCCCCCCOc1ccc(-c2ccn[nH]2)nc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid?
The InChIKey is ZDLQUNCWXWBJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,18(23)24)11-6-4-3-5-7-13-25-15-8-9-16(20-14-15)17-10-12-21-22-17/h8-10,12,14H,3-7,11,13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid?
2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid has a molecular weight of 345.44 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-9-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]nonanoic acid is sourced from PubChem (CID 149482052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).