N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide

C26H33N3O2 — CID 46889275

IUPACN-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide
SMILESO=C(CCCCCCCCCCO)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H33N3O2/c30-20-14-6-4-2-1-3-5-13-19-25(31)27-24-21-29(23-17-11-8-12-18-23)28-26(24)22-15-9-7-10-16-22/h7-12,15-18,21,30H,1-6,13-14,19-20H2,(H,27,31)
InChIKeyVAKCGTNWOBZXRS-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.98
Rot. Bonds13

About N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide

N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide (PubChem CID 46889275) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide.

Molecular Properties

Compound NameN-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide
PubChem CID46889275
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide
SMILESO=C(CCCCCCCCCCO)Nc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H33N3O2/c30-20-14-6-4-2-1-3-5-13-19-25(31)27-24-21-29(23-17-11-8-12-18-23)28-26(24)22-15-9-7-10-16-22/h7-12,15-18,21,30H,1-6,13-14,19-20H2,(H,27,31)
InChIKeyVAKCGTNWOBZXRS-UHFFFAOYSA-N
XLogP5.98
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide?
The IUPAC name of N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide (CID 46889275) is N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide.
What is the SMILES notation for N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide?
The canonical SMILES for N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide is O=C(CCCCCCCCCCO)Nc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide?
The InChIKey is VAKCGTNWOBZXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c30-20-14-6-4-2-1-3-5-13-19-25(31)27-24-21-29(23-17-11-8-12-18-23)28-26(24)22-15-9-7-10-16-22/h7-12,15-18,21,30H,1-6,13-14,19-20H2,(H,27,31).
What are the key properties of N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide?
N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide has a molecular weight of 419.57 g/mol, XLogP of 5.98, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diphenylpyrazol-4-yl)-11-hydroxyundecanamide is sourced from PubChem (CID 46889275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).