7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid

C28H28N2O2 — CID 15725724

IUPAC7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H28N2O2/c31-25(32)20-12-1-2-13-21-30-28(24-18-10-5-11-19-24)26(22-14-6-3-7-15-22)27(29-30)23-16-8-4-9-17-23/h3-11,14-19H,1-2,12-13,20-21H2,(H,31,32)
InChIKeyQEGRKKYZHJOJMN-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.92
Rot. Bonds10

About 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid

7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid (PubChem CID 15725724) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid
PubChem CID15725724
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H28N2O2/c31-25(32)20-12-1-2-13-21-30-28(24-18-10-5-11-19-24)26(22-14-6-3-7-15-22)27(29-30)23-16-8-4-9-17-23/h3-11,14-19H,1-2,12-13,20-21H2,(H,31,32)
InChIKeyQEGRKKYZHJOJMN-UHFFFAOYSA-N
XLogP6.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.92
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 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid?
The IUPAC name of 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid (CID 15725724) is 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid.
What is the SMILES notation for 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid?
The canonical SMILES for 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid is O=C(O)CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid?
The InChIKey is QEGRKKYZHJOJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-25(32)20-12-1-2-13-21-30-28(24-18-10-5-11-19-24)26(22-14-6-3-7-15-22)27(29-30)23-16-8-4-9-17-23/h3-11,14-19H,1-2,12-13,20-21H2,(H,31,32).
What are the key properties of 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid?
7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid has a molecular weight of 424.54 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4,5-triphenylpyrazol-1-yl)heptanoic acid is sourced from PubChem (CID 15725724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).