[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate

C24H19BrN2O2 — CID 42727334

IUPAC[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C24H19BrN2O2/c1-16-8-13-22(17(2)14-16)27-23(15-21(26-27)18-6-4-3-5-7-18)29-24(28)19-9-11-20(25)12-10-19/h3-15H,1-2H3
InChIKeySESCGOSOWNGMAH-UHFFFAOYSA-N
MW447.33 g/mol
LogP6.14
Rot. Bonds4

About [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate

[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate (PubChem CID 42727334) has the molecular formula C24H19BrN2O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate
PubChem CID42727334
Molecular FormulaC24H19BrN2O2
Molecular Weight447.33 g/mol
Exact Mass446.06
IUPAC Name[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)c2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C24H19BrN2O2/c1-16-8-13-22(17(2)14-16)27-23(15-21(26-27)18-6-4-3-5-7-18)29-24(28)19-9-11-20(25)12-10-19/h3-15H,1-2H3
InChIKeySESCGOSOWNGMAH-UHFFFAOYSA-N
XLogP6.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] naphthalene-2-carboxylate
CID 42727332
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
[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-(2,4-dimethylphenyl)-3-propylpyrazol-5-yl] 4-methylbenzoate
CID 770801
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
CID 1061718
5-chloro-1-(2,4-dimethylphenyl)-3-phenylpyrazole
CID 66021165
[1-(2,4-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl] 4-tert-butylbenzoate
CID 42727298
N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 42730554
1,5-bis(2,4-dimethylphenyl)-3-phenylpyrazole
CID 177442441
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate?
The IUPAC name of [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate (CID 42727334) is [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate.
What is the SMILES notation for [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate?
The canonical SMILES for [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate is Cc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)c2ccc(Br)cc2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate?
The InChIKey is SESCGOSOWNGMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O2/c1-16-8-13-22(17(2)14-16)27-23(15-21(26-27)18-6-4-3-5-7-18)29-24(28)19-9-11-20(25)12-10-19/h3-15H,1-2H3.
What are the key properties of [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate?
[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate has a molecular weight of 447.33 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-bromobenzoate is sourced from PubChem (CID 42727334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).