[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate

C26H32N2O2 — CID 11966068

IUPAC[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(-c2ccccc2)nn1-c1cccc(C)c1
InChIInChI=1S/C26H32N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3
InChIKeyJGFYPDOORBZMQW-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.89
Rot. Bonds11

About [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate

[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate (PubChem CID 11966068) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate
PubChem CID11966068
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1cc(-c2ccccc2)nn1-c1cccc(C)c1
InChIInChI=1S/C26H32N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3
InChIKeyJGFYPDOORBZMQW-UHFFFAOYSA-N
XLogP6.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

phenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740672
ethyl 5-(benzoyloxy)-1-phenyl-1H-pyrazole-3-carboxylate
CID 1251498
3-(1,5-diphenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 10314006
4-methylphenyl 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylate
CID 2740670
5-Ethyl-3,4-dimethyl-1-phenylpyrano[2,3-c]pyrazol-6-one
CID 700657
(4-Propan-2-ylphenyl) 3-[5-(4-methylphenyl)-1-phenylpyrazol-3-yl]propanoate
CID 54754354
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-fluorobenzoate
CID 7202265
[2-(3-Fluorophenyl)-5-propyl-pyrazol-3-yl] 2-phenylbutanoate
CID 11966067
[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl] 2-(1-acetyloxypentyl)benzoate
CID 122186519
S-Fmpb
CID 164946918
[2-(4-fluorophenyl)-5-methylpyrazol-3-yl] 2-[(1R)-1-acetyloxypentyl]benzoate
CID 168268865
3-Methyl-1-phenyl-1H-pyrazol-5-yl benzoate
CID 569570

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate?
The IUPAC name of [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate (CID 11966068) is [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate.
What is the SMILES notation for [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate?
The canonical SMILES for [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate is CCCCCCCCCC(=O)Oc1cc(-c2ccccc2)nn1-c1cccc(C)c1.
What is the InChIKey of [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate?
The InChIKey is JGFYPDOORBZMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-3-4-5-6-7-8-12-18-26(29)30-25-20-24(22-15-10-9-11-16-22)27-28(25)23-17-13-14-21(2)19-23/h9-11,13-17,19-20H,3-8,12,18H2,1-2H3.
What are the key properties of [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate?
[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate has a molecular weight of 404.55 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate is sourced from PubChem (CID 11966068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).