10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid

C31H34N2O2 — CID 15725726

IUPAC10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid
SMILESO=C(O)CCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H34N2O2/c34-28(35)23-15-4-2-1-3-5-16-24-33-31(27-21-13-8-14-22-27)29(25-17-9-6-10-18-25)30(32-33)26-19-11-7-12-20-26/h6-14,17-22H,1-5,15-16,23-24H2,(H,34,35)
InChIKeySTPWAVMCNFZELS-UHFFFAOYSA-N
MW466.63 g/mol
LogP8.09
Rot. Bonds13

About 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid

10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid (PubChem CID 15725726) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid.

Molecular Properties

Compound Name10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid
PubChem CID15725726
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid
SMILESO=C(O)CCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H34N2O2/c34-28(35)23-15-4-2-1-3-5-16-24-33-31(27-21-13-8-14-22-27)29(25-17-9-6-10-18-25)30(32-33)26-19-11-7-12-20-26/h6-14,17-22H,1-5,15-16,23-24H2,(H,34,35)
InChIKeySTPWAVMCNFZELS-UHFFFAOYSA-N
XLogP8.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 58.09
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 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid?
The IUPAC name of 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid (CID 15725726) is 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid.
What is the SMILES notation for 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid?
The canonical SMILES for 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid is O=C(O)CCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid?
The InChIKey is STPWAVMCNFZELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c34-28(35)23-15-4-2-1-3-5-16-24-33-31(27-21-13-8-14-22-27)29(25-17-9-6-10-18-25)30(32-33)26-19-11-7-12-20-26/h6-14,17-22H,1-5,15-16,23-24H2,(H,34,35).
What are the key properties of 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid?
10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid has a molecular weight of 466.63 g/mol, XLogP of 8.09, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4,5-triphenylpyrazol-1-yl)decanoic acid is sourced from PubChem (CID 15725726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).