ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate

C20H20N2O2 — CID 135064894

IUPACethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccc(C)cc3)n[nH]c2C)cc1
InChIInChI=1S/C20H20N2O2/c1-4-24-20(23)17-11-9-15(10-12-17)18-14(3)21-22-19(18)16-7-5-13(2)6-8-16/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyWKGGEGJMLHYKRT-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.54
Rot. Bonds4

About ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate

ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate (PubChem CID 135064894) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate
PubChem CID135064894
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Nameethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccc(C)cc3)n[nH]c2C)cc1
InChIInChI=1S/C20H20N2O2/c1-4-24-20(23)17-11-9-15(10-12-17)18-14(3)21-22-19(18)16-7-5-13(2)6-8-16/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyWKGGEGJMLHYKRT-UHFFFAOYSA-N
XLogP4.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,5-bis(4-methylphenyl)-4-oxo-1H-pyridazine-6-carboxylate
CID 132961393
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 51408181
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-[7-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-2-oxochromen-3-yl]benzoate
CID 139664093
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
CID 70278800
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate (CID 135064894) is ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2c(-c3ccc(C)cc3)n[nH]c2C)cc1.
What is the InChIKey of ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate?
The InChIKey is WKGGEGJMLHYKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-4-24-20(23)17-11-9-15(10-12-17)18-14(3)21-22-19(18)16-7-5-13(2)6-8-16/h5-12H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate?
ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate has a molecular weight of 320.39 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate is sourced from PubChem (CID 135064894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).