[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate

C21H21FN2O2 — CID 1061852

IUPAC[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate
SMILESCc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C21H21FN2O2/c1-14-12-19(24(23-14)18-7-5-6-17(22)13-18)26-20(25)15-8-10-16(11-9-15)21(2,3)4/h5-13H,1-4H3
InChIKeyLBCZAJLZDPSYMJ-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.84
Rot. Bonds3

About [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate

[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate (PubChem CID 1061852) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate
PubChem CID1061852
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate
SMILESCc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C21H21FN2O2/c1-14-12-19(24(23-14)18-7-5-6-17(22)13-18)26-20(25)15-8-10-16(11-9-15)21(2,3)4/h5-13H,1-4H3
InChIKeyLBCZAJLZDPSYMJ-UHFFFAOYSA-N
XLogP4.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] benzoate
CID 42727968
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
CID 4538299
[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
CID 42727250
[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl] heptanoate
CID 5034269
[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate
CID 42727058
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 89364818
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
CID 1061718
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-methylbenzoate
CID 42657995
[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate
CID 42727298
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 3-fluorobenzoate
CID 42727436
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate?
The IUPAC name of [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate (CID 1061852) is [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate is Cc1cc(OC(=O)c2ccc(C(C)(C)C)cc2)n(-c2cccc(F)c2)n1.
What is the InChIKey of [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate?
The InChIKey is LBCZAJLZDPSYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-14-12-19(24(23-14)18-7-5-6-17(22)13-18)26-20(25)15-8-10-16(11-9-15)21(2,3)4/h5-13H,1-4H3.
What are the key properties of [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate?
[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate has a molecular weight of 352.41 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 1061852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).