[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate

C23H17FN2O2 — CID 1061718

IUPAC[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C23H17FN2O2/c1-16-10-12-20(13-11-16)26-22(15-21(25-26)17-6-3-2-4-7-17)28-23(27)18-8-5-9-19(24)14-18/h2-15H,1H3
InChIKeyFANKEVJGDPVKAX-UHFFFAOYSA-N
MW372.40 g/mol
LogP5.21
Rot. Bonds4

About [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate

[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate (PubChem CID 1061718) has the molecular formula C23H17FN2O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
PubChem CID1061718
Molecular FormulaC23H17FN2O2
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Name[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C23H17FN2O2/c1-16-10-12-20(13-11-16)26-22(15-21(25-26)17-6-3-2-4-7-17)28-23(27)18-8-5-9-19(24)14-18/h2-15H,1H3
InChIKeyFANKEVJGDPVKAX-UHFFFAOYSA-N
XLogP5.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 42726997
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 42728052
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 42726844
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 3-fluorobenzoate
CID 42727436
trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 7112829
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] naphthalene-2-carboxylate
CID 42727332
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] benzoate
CID 42727968
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate
CID 42727334
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
CID 42726686

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate?
The IUPAC name of [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate (CID 1061718) is [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate.
What is the SMILES notation for [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate?
The canonical SMILES for [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate is Cc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate?
The InChIKey is FANKEVJGDPVKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2/c1-16-10-12-20(13-11-16)26-22(15-21(25-26)17-6-3-2-4-7-17)28-23(27)18-8-5-9-19(24)14-18/h2-15H,1H3.
What are the key properties of [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate?
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate has a molecular weight of 372.40 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate is sourced from PubChem (CID 1061718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).