10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid

C24H42N2O4 — CID 152674429

IUPAC10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid
SMILESCn1ncc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O
InChIInChI=1S/C24H42N2O4/c1-26-22(17-13-9-5-3-7-11-15-19-24(29)30)21(20-25-26)16-12-8-4-2-6-10-14-18-23(27)28/h20H,2-19H2,1H3,(H,27,28)(H,29,30)
InChIKeyZMFQNMZXICAFPG-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.92
Rot. Bonds20

About 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid

10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid (PubChem CID 152674429) has the molecular formula C24H42N2O4 and a molecular weight of 422.61 g/mol. Its IUPAC name is 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid.

Molecular Properties

Compound Name10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid
PubChem CID152674429
Molecular FormulaC24H42N2O4
Molecular Weight422.61 g/mol
Exact Mass422.31
IUPAC Name10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid
SMILESCn1ncc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O
InChIInChI=1S/C24H42N2O4/c1-26-22(17-13-9-5-3-7-11-15-19-24(29)30)21(20-25-26)16-12-8-4-2-6-10-14-18-23(27)28/h20H,2-19H2,1H3,(H,27,28)(H,29,30)
InChIKeyZMFQNMZXICAFPG-UHFFFAOYSA-N
XLogP5.92
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.92
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 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid?
The IUPAC name of 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid (CID 152674429) is 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid.
What is the SMILES notation for 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid?
The canonical SMILES for 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid is Cn1ncc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O.
What is the InChIKey of 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid?
The InChIKey is ZMFQNMZXICAFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O4/c1-26-22(17-13-9-5-3-7-11-15-19-24(29)30)21(20-25-26)16-12-8-4-2-6-10-14-18-23(27)28/h20H,2-19H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid?
10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid has a molecular weight of 422.61 g/mol, XLogP of 5.92, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-(9-carboxynonyl)-1-methylpyrazol-4-yl]decanoic acid is sourced from PubChem (CID 152674429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).