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

C26H32N2O2 — CID 3963570

IUPAC[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2cc(C(C)C)nn2-c2ccccc2C)cc1
InChIInChI=1S/C26H32N2O2/c1-5-6-7-8-12-21-14-16-22(17-15-21)26(29)30-25-18-23(19(2)3)27-28(25)24-13-10-9-11-20(24)4/h9-11,13-19H,5-8,12H2,1-4H3
InChIKeyYSQWGVDXOPYXDK-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.65
Rot. Bonds9

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

[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate (PubChem CID 3963570) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate.

Molecular Properties

Compound Name[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate
PubChem CID3963570
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)Oc2cc(C(C)C)nn2-c2ccccc2C)cc1
InChIInChI=1S/C26H32N2O2/c1-5-6-7-8-12-21-14-16-22(17-15-21)26(29)30-25-18-23(19(2)3)27-28(25)24-13-10-9-11-20(24)4/h9-11,13-19H,5-8,12H2,1-4H3
InChIKeyYSQWGVDXOPYXDK-UHFFFAOYSA-N
XLogP6.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.65
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-propylpyrazol-5-yl] 4-hexylbenzoate
CID 3573735
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
CID 4538299
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
CID 42727372
phenyl 4-octadecylbenzoate
CID 23321542
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] hexanoate
CID 42727912
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727847
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-butylbenzoate
CID 42726698
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] benzoate
CID 1061693
naphthalen-2-yl 4-butylbenzoate
CID 532284
ethyl 4-octylbenzoate
CID 19591720
4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide
CID 67173269
(2-acetylphenyl) 4-heptylbenzoate
CID 11724708

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate?
The IUPAC name of [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate (CID 3963570) is [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate.
What is the SMILES notation for [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate?
The canonical SMILES for [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2cc(C(C)C)nn2-c2ccccc2C)cc1.
What is the InChIKey of [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate?
The InChIKey is YSQWGVDXOPYXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-5-6-7-8-12-21-14-16-22(17-15-21)26(29)30-25-18-23(19(2)3)27-28(25)24-13-10-9-11-20(24)4/h9-11,13-19H,5-8,12H2,1-4H3.
What are the key properties of [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate?
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate has a molecular weight of 404.55 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate is sourced from PubChem (CID 3963570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).