ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate

C26H21N3O2 — CID 135065632

IUPACethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(-c3ccccc3C)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H21N3O2/c1-3-31-26(30)21-12-10-20(11-13-21)25-16-24(23-7-5-4-6-18(23)2)28-29(25)22-14-8-19(17-27)9-15-22/h4-16H,3H2,1-2H3
InChIKeyDMEWRDZGBOVXDL-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.56
Rot. Bonds5

About ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate

ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate (PubChem CID 135065632) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate
PubChem CID135065632
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Nameethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(-c3ccccc3C)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H21N3O2/c1-3-31-26(30)21-12-10-20(11-13-21)25-16-24(23-7-5-4-6-18(23)2)28-29(25)22-14-8-19(17-27)9-15-22/h4-16H,3H2,1-2H3
InChIKeyDMEWRDZGBOVXDL-UHFFFAOYSA-N
XLogP5.56
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
4-[5-(4-cyanophenyl)-3-methylpyrazol-1-yl]benzamide
CID 57334621
ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143774
ethyl 5-(4-cyanophenyl)-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylate;ethyl 5-(4-cyanophenyl)-1-(4-iodophenyl)pyrazole-3-carboxylate
CID 162257640
ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
CID 129139557
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate
CID 154028028
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate (CID 135065632) is ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(-c2cc(-c3ccccc3C)nn2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate?
The InChIKey is DMEWRDZGBOVXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-3-31-26(30)21-12-10-20(11-13-21)25-16-24(23-7-5-4-6-18(23)2)28-29(25)22-14-8-19(17-27)9-15-22/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate?
ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate has a molecular weight of 407.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-cyanophenyl)-3-(2-methylphenyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 135065632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).