[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate

C20H27FN2O2 — CID 5034269

IUPAC[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
SMILESCCCCCCC(=O)Oc1cc(C(C)(C)C)nn1-c1cccc(F)c1
InChIInChI=1S/C20H27FN2O2/c1-5-6-7-8-12-19(24)25-18-14-17(20(2,3)4)22-23(18)16-11-9-10-15(21)13-16/h9-11,13-14H,5-8,12H2,1-4H3
InChIKeyVZWIXQVMONKBGM-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.18
Rot. Bonds7

About [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate

[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate (PubChem CID 5034269) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate.

Molecular Properties

Compound Name[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
PubChem CID5034269
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
SMILESCCCCCCC(=O)Oc1cc(C(C)(C)C)nn1-c1cccc(F)c1
InChIInChI=1S/C20H27FN2O2/c1-5-6-7-8-12-19(24)25-18-14-17(20(2,3)4)22-23(18)16-11-9-10-15(21)13-16/h9-11,13-14H,5-8,12H2,1-4H3
InChIKeyVZWIXQVMONKBGM-UHFFFAOYSA-N
XLogP5.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.18
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

[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] heptanoate
CID 42727096
(5-methyl-2-phenylpyrazol-3-yl) heptanoate
CID 155801802
[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl] 3-chloropropanoate
CID 42727401
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
CID 4538299
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2,2-dimethylpropanamide
CID 42732985
[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate
CID 1061852
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl] 2-phenylbutanoate
CID 3359862
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] benzoate
CID 42727968
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-fluorobenzoate;[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 2-phenylbutanoate;[1-(3-methylphenyl)-3-phenylpyrazol-5-yl] decanoate
CID 162045551
N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2,4-difluorobenzamide
CID 46087955

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate?
The IUPAC name of [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate (CID 5034269) is [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate.
What is the SMILES notation for [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate?
The canonical SMILES for [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate is CCCCCCC(=O)Oc1cc(C(C)(C)C)nn1-c1cccc(F)c1.
What is the InChIKey of [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate?
The InChIKey is VZWIXQVMONKBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-5-6-7-8-12-19(24)25-18-14-17(20(2,3)4)22-23(18)16-11-9-10-15(21)13-16/h9-11,13-14H,5-8,12H2,1-4H3.
What are the key properties of [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate?
[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate has a molecular weight of 346.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate is sourced from PubChem (CID 5034269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).