ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate

C26H22N2O4 — CID 1234268

IUPACethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C26H22N2O4/c1-3-32-26(30)23-22(25(29)19-13-8-5-9-14-19)24(18-11-6-4-7-12-18)28(27-23)20-15-10-16-21(17-20)31-2/h4-17H,3H2,1-2H3
InChIKeyXHYQNZFVKAWOCK-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.96
Rot. Bonds7

About ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate

ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate (PubChem CID 1234268) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate
PubChem CID1234268
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Nameethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(-c2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C26H22N2O4/c1-3-32-26(30)23-22(25(29)19-13-8-5-9-14-19)24(18-11-6-4-7-12-18)28(27-23)20-15-10-16-21(17-20)31-2/h4-17H,3H2,1-2H3
InChIKeyXHYQNZFVKAWOCK-UHFFFAOYSA-N
XLogP4.96
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate (CID 1234268) is ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(OC)c2)c(-c2ccccc2)c1C(=O)c1ccccc1.
What is the InChIKey of ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate?
The InChIKey is XHYQNZFVKAWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-3-32-26(30)23-22(25(29)19-13-8-5-9-14-19)24(18-11-6-4-7-12-18)28(27-23)20-15-10-16-21(17-20)31-2/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate?
ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyl-1-(3-methoxyphenyl)-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 1234268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).