ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate

C20H20N2O2 — CID 15990984

IUPACethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nn1Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c1-3-24-20(23)19-13-18(17-11-9-15(2)10-12-17)21-22(19)14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3
InChIKeyGEFCACAYSAKOFD-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.08
Rot. Bonds5

About ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate

ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate (PubChem CID 15990984) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate
PubChem CID15990984
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Nameethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)nn1Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c1-3-24-20(23)19-13-18(17-11-9-15(2)10-12-17)21-22(19)14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3
InChIKeyGEFCACAYSAKOFD-UHFFFAOYSA-N
XLogP4.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate (CID 15990984) is ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)nn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate?
The InChIKey is GEFCACAYSAKOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-3-24-20(23)19-13-18(17-11-9-15(2)10-12-17)21-22(19)14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate?
ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 15990984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).