[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate

C26H32N2O2 — CID 3573735

IUPAC[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2cc(CCC)nn2-c2ccccc2C)cc1
InChIInChI=1S/C26H32N2O2/c1-4-6-7-8-13-21-15-17-22(18-16-21)26(29)30-25-19-23(11-5-2)27-28(25)24-14-10-9-12-20(24)3/h9-10,12,14-19H,4-8,11,13H2,1-3H3
InChIKeyHZHWOWJYJSMSNE-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.48
Rot. Bonds10

About [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate

[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate (PubChem CID 3573735) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate.

Molecular Properties

Compound Name[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate
PubChem CID3573735
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2cc(CCC)nn2-c2ccccc2C)cc1
InChIInChI=1S/C26H32N2O2/c1-4-6-7-8-13-21-15-17-22(18-16-21)26(29)30-25-19-23(11-5-2)27-28(25)24-14-10-9-12-20(24)3/h9-10,12,14-19H,4-8,11,13H2,1-3H3
InChIKeyHZHWOWJYJSMSNE-UHFFFAOYSA-N
XLogP6.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.48
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

[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate
CID 3963570
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
CID 42727372
[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 4-methylbenzoate
CID 770801
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-butylbenzoate
CID 42726698
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate
CID 3896349
phenyl 4-octadecylbenzoate
CID 23321542
[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 4-ethylbenzoate
CID 42727023
[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate
CID 42727349
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] benzoate
CID 42727968
[1-(2,3-dimethylphenyl)-3-ethylpyrazol-5-yl] naphthalene-2-carboxylate
CID 42726908
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
CID 4538299
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727351

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate?
The IUPAC name of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate (CID 3573735) is [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate.
What is the SMILES notation for [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate?
The canonical SMILES for [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2cc(CCC)nn2-c2ccccc2C)cc1.
What is the InChIKey of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate?
The InChIKey is HZHWOWJYJSMSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-4-6-7-8-13-21-15-17-22(18-16-21)26(29)30-25-19-23(11-5-2)27-28(25)24-14-10-9-12-20(24)3/h9-10,12,14-19H,4-8,11,13H2,1-3H3.
What are the key properties of [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate?
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate has a molecular weight of 404.55 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate is sourced from PubChem (CID 3573735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).