ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate

C21H20N2O3 — CID 4695679

IUPACethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O3/c1-3-26-21(25)19-13-18(16-7-5-4-6-8-16)22-23(19)14-20(24)17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3
InChIKeyVISIZHMQHAMFSO-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.92
Rot. Bonds6

About ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate

ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate (PubChem CID 4695679) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate
PubChem CID4695679
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20N2O3/c1-3-26-21(25)19-13-18(16-7-5-4-6-8-16)22-23(19)14-20(24)17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3
InChIKeyVISIZHMQHAMFSO-UHFFFAOYSA-N
XLogP3.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate (CID 4695679) is ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1CC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate?
The InChIKey is VISIZHMQHAMFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-26-21(25)19-13-18(16-7-5-4-6-8-16)22-23(19)14-20(24)17-11-9-15(2)10-12-17/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate?
ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 4695679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).