[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate

C24H27FN2O2 — CID 4538299

IUPAC[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2cc(C(C)C)nn2-c2cccc(F)c2)cc1
InChIInChI=1S/C24H27FN2O2/c1-4-5-6-8-18-11-13-19(14-12-18)24(28)29-23-16-22(17(2)3)26-27(23)21-10-7-9-20(25)15-21/h7,9-17H,4-6,8H2,1-3H3
InChIKeyYIPQSWVYEDKFBX-UHFFFAOYSA-N
MW394.49 g/mol
LogP6.09
Rot. Bonds8

About [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate

[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate (PubChem CID 4538299) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
PubChem CID4538299
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2cc(C(C)C)nn2-c2cccc(F)c2)cc1
InChIInChI=1S/C24H27FN2O2/c1-4-5-6-8-18-11-13-19(14-12-18)24(28)29-23-16-22(17(2)3)26-27(23)21-10-7-9-20(25)15-21/h7,9-17H,4-6,8H2,1-3H3
InChIKeyYIPQSWVYEDKFBX-UHFFFAOYSA-N
XLogP6.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate
CID 3963570
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] benzoate
CID 42727968
(3-fluorophenyl) 4-butylbenzoate
CID 91723741
[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate
CID 1061852
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-butylbenzoate
CID 42726698
[1-(4-fluorophenyl)-3-propylpyrazol-5-yl] 4-ethylbenzoate
CID 42727023
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727847
[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
CID 5034269
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate
CID 3573735
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
phenyl 4-octadecylbenzoate
CID 23321542

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate?
The IUPAC name of [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate (CID 4538299) is [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate.
What is the SMILES notation for [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate?
The canonical SMILES for [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2cc(C(C)C)nn2-c2cccc(F)c2)cc1.
What is the InChIKey of [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate?
The InChIKey is YIPQSWVYEDKFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-4-5-6-8-18-11-13-19(14-12-18)24(28)29-23-16-22(17(2)3)26-27(23)21-10-7-9-20(25)15-21/h7,9-17H,4-6,8H2,1-3H3.
What are the key properties of [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate?
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate has a molecular weight of 394.49 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate is sourced from PubChem (CID 4538299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).