9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid

C26H32N2O2 — CID 15725730

IUPAC9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid
SMILESCCc1c(-c2ccccc2)nn(CCCCCCCCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H32N2O2/c1-2-23-25(21-15-9-7-10-16-21)27-28(26(23)22-17-11-8-12-18-22)20-14-6-4-3-5-13-19-24(29)30/h7-12,15-18H,2-6,13-14,19-20H2,1H3,(H,29,30)
InChIKeySUJGCSLLIIHPMQ-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.59
Rot. Bonds12

About 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid

9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid (PubChem CID 15725730) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid.

Molecular Properties

Compound Name9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid
PubChem CID15725730
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid
SMILESCCc1c(-c2ccccc2)nn(CCCCCCCCC(=O)O)c1-c1ccccc1
InChIInChI=1S/C26H32N2O2/c1-2-23-25(21-15-9-7-10-16-21)27-28(26(23)22-17-11-8-12-18-22)20-14-6-4-3-5-13-19-24(29)30/h7-12,15-18H,2-6,13-14,19-20H2,1H3,(H,29,30)
InChIKeySUJGCSLLIIHPMQ-UHFFFAOYSA-N
XLogP6.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid?
The IUPAC name of 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid (CID 15725730) is 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid.
What is the SMILES notation for 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid?
The canonical SMILES for 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid is CCc1c(-c2ccccc2)nn(CCCCCCCCC(=O)O)c1-c1ccccc1.
What is the InChIKey of 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid?
The InChIKey is SUJGCSLLIIHPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-2-23-25(21-15-9-7-10-16-21)27-28(26(23)22-17-11-8-12-18-22)20-14-6-4-3-5-13-19-24(29)30/h7-12,15-18H,2-6,13-14,19-20H2,1H3,(H,29,30).
What are the key properties of 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid?
9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid has a molecular weight of 404.55 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethyl-3,5-diphenylpyrazol-1-yl)nonanoic acid is sourced from PubChem (CID 15725730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).