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

C17H24N2O2 — CID 10957167

IUPACethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCC1CC(C(=O)OCC)=NN1Cc1ccccc1
InChIInChI=1S/C17H24N2O2/c1-3-5-11-15-12-16(17(20)21-4-2)18-19(15)13-14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3
InChIKeyCPCJAZBXVXERPH-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.37
Rot. Bonds7

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

ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 10957167) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID10957167
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nameethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCC1CC(C(=O)OCC)=NN1Cc1ccccc1
InChIInChI=1S/C17H24N2O2/c1-3-5-11-15-12-16(17(20)21-4-2)18-19(15)13-14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3
InChIKeyCPCJAZBXVXERPH-UHFFFAOYSA-N
XLogP3.37
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-benzyl-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 134871021
ethyl 3-[(benzylamino)carbamoyl]-2-ethyl-3,4-dihydropyrazole-5-carboxylate
CID 70270187
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
ethyl 4-benzyl-1,2,4-triazole-3-carboxylate
CID 172839532
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
benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 11493240
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate (CID 10957167) is ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate is CCCCC1CC(C(=O)OCC)=NN1Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is CPCJAZBXVXERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-5-11-15-12-16(17(20)21-4-2)18-19(15)13-14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3.
What are the key properties of ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-butyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 10957167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).