ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C16H22N2O2 — CID 139229192

IUPACethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCC[C@H]1CC(C(=O)OCC)=NN1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-5-9-14-12-15(16(19)20-4-2)17-18(14)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3/t14-/m0/s1
InChIKeySOQMOHJXRYHFCI-AWEZNQCLSA-N
MW274.36 g/mol
LogP3.37
Rot. Bonds6

About ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 139229192) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID139229192
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCC[C@H]1CC(C(=O)OCC)=NN1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-3-5-9-14-12-15(16(19)20-4-2)17-18(14)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3/t14-/m0/s1
InChIKeySOQMOHJXRYHFCI-AWEZNQCLSA-N
XLogP3.37
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 73356870
butyl 3-acetyl-1-phenyl-4,5-dihydro-1H-pyrazole-4-carboxylate
CID 3130857
(3R)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 49779667
Mls003115200
CID 315229
ethyl 5-cyano-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 13261362
4-butyl 3-ethyl 1-phenyl-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 3897575
1,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 17541245
Ethyl (Z)-3-(N'-methyl-N-phenylhydrazono)-2-butanoate
CID 5463131
Ethyl 1-phenyl-5-(trifluoromethyl)-4,5-dihydro-1h-pyrazole-3-carboxylate
CID 162368653
Methyl 5-cyclopropyl-1-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 91704350
Ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 59664784
Ethyl 3-[1-(2-fluorophenyl)-6-oxo-4,5-dihydropyridazin-3-yl]propanoate
CID 66634167

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 139229192) is ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCCC[C@H]1CC(C(=O)OCC)=NN1c1ccccc1.
What is the InChIKey of ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is SOQMOHJXRYHFCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-5-9-14-12-15(16(19)20-4-2)17-18(14)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 139229192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).