8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid

C29H30N2O2 — CID 15725725

IUPAC8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H30N2O2/c32-26(33)21-13-2-1-3-14-22-31-29(25-19-11-6-12-20-25)27(23-15-7-4-8-16-23)28(30-31)24-17-9-5-10-18-24/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33)
InChIKeyWBEPVRZMZNPHOH-UHFFFAOYSA-N
MW438.57 g/mol
LogP7.31
Rot. Bonds11

About 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid

8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid (PubChem CID 15725725) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid.

Molecular Properties

Compound Name8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid
PubChem CID15725725
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H30N2O2/c32-26(33)21-13-2-1-3-14-22-31-29(25-19-11-6-12-20-25)27(23-15-7-4-8-16-23)28(30-31)24-17-9-5-10-18-24/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33)
InChIKeyWBEPVRZMZNPHOH-UHFFFAOYSA-N
XLogP7.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.31
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 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid?
The IUPAC name of 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid (CID 15725725) is 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid.
What is the SMILES notation for 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid?
The canonical SMILES for 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid is O=C(O)CCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid?
The InChIKey is WBEPVRZMZNPHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c32-26(33)21-13-2-1-3-14-22-31-29(25-19-11-6-12-20-25)27(23-15-7-4-8-16-23)28(30-31)24-17-9-5-10-18-24/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33).
What are the key properties of 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid?
8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid has a molecular weight of 438.57 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4,5-triphenylpyrazol-1-yl)octanoic acid is sourced from PubChem (CID 15725725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).