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

C31H34N2O2 — CID 15725729

IUPAC9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1nc(-c2ccccc2)c(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H34N2O2/c34-29(35)22-14-3-1-2-4-15-23-33-31(27-20-12-7-13-21-27)28(24-25-16-8-5-9-17-25)30(32-33)26-18-10-6-11-19-26/h5-13,16-21H,1-4,14-15,22-24H2,(H,34,35)
InChIKeyUSLAVCXZMBJIJE-UHFFFAOYSA-N
MW466.63 g/mol
LogP7.62
Rot. Bonds13

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

9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid (PubChem CID 15725729) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid.

Molecular Properties

Compound Name9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid
PubChem CID15725729
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCn1nc(-c2ccccc2)c(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H34N2O2/c34-29(35)22-14-3-1-2-4-15-23-33-31(27-20-12-7-13-21-27)28(24-25-16-8-5-9-17-25)30(32-33)26-18-10-6-11-19-26/h5-13,16-21H,1-4,14-15,22-24H2,(H,34,35)
InChIKeyUSLAVCXZMBJIJE-UHFFFAOYSA-N
XLogP7.62
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 ≤ 57.62
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-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid?
The IUPAC name of 9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid (CID 15725729) is 9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid.
What is the SMILES notation for 9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid?
The canonical SMILES for 9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid is O=C(O)CCCCCCCCn1nc(-c2ccccc2)c(Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid?
The InChIKey is USLAVCXZMBJIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c34-29(35)22-14-3-1-2-4-15-23-33-31(27-20-12-7-13-21-27)28(24-25-16-8-5-9-17-25)30(32-33)26-18-10-6-11-19-26/h5-13,16-21H,1-4,14-15,22-24H2,(H,34,35).
What are the key properties of 9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid?
9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid has a molecular weight of 466.63 g/mol, XLogP of 7.62, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-benzyl-3,5-diphenylpyrazol-1-yl)nonanoic acid is sourced from PubChem (CID 15725729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).