ethyl 4-(4-cyanopyrazol-1-yl)benzoate

C13H11N3O2 — CID 174605681

IUPACethyl 4-(4-cyanopyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)cn2)cc1
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)11-3-5-12(6-4-11)16-9-10(7-14)8-15-16/h3-6,8-9H,2H2,1H3
InChIKeyZMZFVUFTIKYLNL-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.92
Rot. Bonds3

About ethyl 4-(4-cyanopyrazol-1-yl)benzoate

ethyl 4-(4-cyanopyrazol-1-yl)benzoate (PubChem CID 174605681) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 4-(4-cyanopyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-cyanopyrazol-1-yl)benzoate
PubChem CID174605681
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Nameethyl 4-(4-cyanopyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)cn2)cc1
InChIInChI=1S/C13H11N3O2/c1-2-18-13(17)11-3-5-12(6-4-11)16-9-10(7-14)8-15-16/h3-6,8-9H,2H2,1H3
InChIKeyZMZFVUFTIKYLNL-UHFFFAOYSA-N
XLogP1.92
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
ethyl 4-[4-(4-aminopyrazol-1-yl)pyrazol-1-yl]benzoate
CID 17383699
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 1-(6-cyano-3-pyridinyl)pyrazole-4-carboxylate
CID 113320668
ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate
CID 102817682
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 1-(4-acetamidophenyl)pyrazole-4-carboxylate
CID 155434676
ethyl 1-(3-cyano-1H-indazol-5-yl)pyrazole-4-carboxylate
CID 166063201
ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate
CID 57477744
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
ethyl 1-[3-cyano-1-(2-methylpropyl)indazol-5-yl]pyrazole-4-carboxylate
CID 166063219

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanopyrazol-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-cyanopyrazol-1-yl)benzoate (CID 174605681) is ethyl 4-(4-cyanopyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-cyanopyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-cyanopyrazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2cc(C#N)cn2)cc1.
What is the InChIKey of ethyl 4-(4-cyanopyrazol-1-yl)benzoate?
The InChIKey is ZMZFVUFTIKYLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-18-13(17)11-3-5-12(6-4-11)16-9-10(7-14)8-15-16/h3-6,8-9H,2H2,1H3.
What are the key properties of ethyl 4-(4-cyanopyrazol-1-yl)benzoate?
ethyl 4-(4-cyanopyrazol-1-yl)benzoate has a molecular weight of 241.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanopyrazol-1-yl)benzoate is sourced from PubChem (CID 174605681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).