methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate

C26H22N2O3 — CID 134842418

IUPACmethyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)n(C(C(=O)c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H22N2O3/c1-18-13-15-19(16-14-18)23-17-22(26(30)31-2)27-28(23)24(20-9-5-3-6-10-20)25(29)21-11-7-4-8-12-21/h3-17,24H,1-2H3
InChIKeyDAEDMYXFBLTJGO-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.12
Rot. Bonds6

About methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate

methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate (PubChem CID 134842418) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate
PubChem CID134842418
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Namemethyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)n(C(C(=O)c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C26H22N2O3/c1-18-13-15-19(16-14-18)23-17-22(26(30)31-2)27-28(23)24(20-9-5-3-6-10-20)25(29)21-11-7-4-8-12-21/h3-17,24H,1-2H3
InChIKeyDAEDMYXFBLTJGO-UHFFFAOYSA-N
XLogP5.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Apinac
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methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
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Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
Ethyl 4-[1-[(2-fluorophenyl)methyl]indazol-3-yl]benzoate
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Ethyl 4-(1-ethylindazol-3-yl)benzoate
CID 44451602
Ethyl 4-(1-methylindazol-3-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate (CID 134842418) is methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)n(C(C(=O)c2ccccc2)c2ccccc2)n1.
What is the InChIKey of methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate?
The InChIKey is DAEDMYXFBLTJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-18-13-15-19(16-14-18)23-17-22(26(30)31-2)27-28(23)24(20-9-5-3-6-10-20)25(29)21-11-7-4-8-12-21/h3-17,24H,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate?
methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-1-(2-oxo-1,2-diphenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 134842418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).