[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate

C19H17FN2O2 — CID 42727250

IUPAC[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
SMILESCc1ccc(-n2nc(C)cc2OC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C19H17FN2O2/c1-12-4-9-17(13(2)10-12)22-18(11-14(3)21-22)24-19(23)15-5-7-16(20)8-6-15/h4-11H,1-3H3
InChIKeyKVNFDEWQWJLRKB-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.16
Rot. Bonds3

About [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate

[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate (PubChem CID 42727250) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
PubChem CID42727250
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
SMILESCc1ccc(-n2nc(C)cc2OC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C19H17FN2O2/c1-12-4-9-17(13(2)10-12)22-18(11-14(3)21-22)24-19(23)15-5-7-16(20)8-6-15/h4-11H,1-3H3
InChIKeyKVNFDEWQWJLRKB-UHFFFAOYSA-N
XLogP4.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 4-methylbenzoate
CID 770801
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727351
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate
CID 42727334
[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate
CID 42727298
(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
CID 42727372
(2,5-dimethylpyrazol-3-yl) 4-methylbenzoate
CID 56692347
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] naphthalene-2-carboxylate
CID 42727332
[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate
CID 42727198
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 42726844
[2-(3-fluorophenyl)-5-methylpyrazol-3-yl] 4-tert-butylbenzoate
CID 1061852
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-fluorobenzoate
CID 42727847

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate (CID 42727250) is [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate is Cc1ccc(-n2nc(C)cc2OC(=O)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate?
The InChIKey is KVNFDEWQWJLRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-12-4-9-17(13(2)10-12)22-18(11-14(3)21-22)24-19(23)15-5-7-16(20)8-6-15/h4-11H,1-3H3.
What are the key properties of [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate?
[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate has a molecular weight of 324.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 42727250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).