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

C20H19FN2O2 — CID 42727351

IUPAC[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
SMILESCc1ccccc1-n1nc(C(C)C)cc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c1-13(2)17-12-19(23(22-17)18-7-5-4-6-14(18)3)25-20(24)15-8-10-16(21)11-9-15/h4-13H,1-3H3
InChIKeyMGLNKIHKLUMCMK-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.66
Rot. Bonds4

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

[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate (PubChem CID 42727351) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
PubChem CID42727351
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
SMILESCc1ccccc1-n1nc(C(C)C)cc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c1-13(2)17-12-19(23(22-17)18-7-5-4-6-14(18)3)25-20(24)15-8-10-16(21)11-9-15/h4-13H,1-3H3
InChIKeyMGLNKIHKLUMCMK-UHFFFAOYSA-N
XLogP4.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727847
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate
CID 3963570
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
CID 42727372
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 42726844
[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
CID 42727250
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] benzoate
CID 1061693
[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate
CID 42727198
[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-pentylbenzoate
CID 4538299
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate
CID 3573735
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] furan-2-carboxylate
CID 42727911
[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 3,5-dimethoxybenzoate
CID 42727344
[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate
CID 42727349

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate?
The IUPAC name of [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate (CID 42727351) is [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate.
What is the SMILES notation for [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate?
The canonical SMILES for [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate is Cc1ccccc1-n1nc(C(C)C)cc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate?
The InChIKey is MGLNKIHKLUMCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-13(2)17-12-19(23(22-17)18-7-5-4-6-14(18)3)25-20(24)15-8-10-16(21)11-9-15/h4-13H,1-3H3.
What are the key properties of [1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate?
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate has a molecular weight of 338.38 g/mol, XLogP of 4.66, 4 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-fluorobenzoate is sourced from PubChem (CID 42727351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).