ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate

C14H15N3O2 — CID 134871021

IUPACethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(Cc2ccccc2)C(C#N)C1
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)13-8-12(9-15)17(16-13)10-11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3
InChIKeyQGJGLAZCHCQZIM-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.70
Rot. Bonds4

About ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate

ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate (PubChem CID 134871021) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate
PubChem CID134871021
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(Cc2ccccc2)C(C#N)C1
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)13-8-12(9-15)17(16-13)10-11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3
InChIKeyQGJGLAZCHCQZIM-UHFFFAOYSA-N
XLogP1.70
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate
CID 10957167
ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 14085382
ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate
CID 70270187
ethyl (3R)-3-[(1-cyanocyclobutyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95151583
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
methyl 1-benzyl-2-cyano-3,6-dihydro-2H-pyridine-4-carboxylate
CID 131859938
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722113
2-benzyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 14932647
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate (CID 134871021) is ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(Cc2ccccc2)C(C#N)C1.
What is the InChIKey of ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is QGJGLAZCHCQZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-19-14(18)13-8-12(9-15)17(16-13)10-11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3.
What are the key properties of ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate?
ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 134871021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).