ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

C12H14N2O2 — CID 15362389

IUPACethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC[C@H]1c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)11-10(8-13-14-11)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3/t10-/m0/s1
InChIKeyDLJGDEHBDGYOTJ-JTQLQIEISA-N
MW218.26 g/mol
LogP1.29
Rot. Bonds3

About ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 15362389) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID15362389
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC[C@H]1c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-16-12(15)11-10(8-13-14-11)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3/t10-/m0/s1
InChIKeyDLJGDEHBDGYOTJ-JTQLQIEISA-N
XLogP1.29
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543919
diethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 275635
Ethyl 4-amino-3-phenylbutanoate
CID 54347
dimethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543916
3-ethoxycarbonyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylic acid
CID 272607
CID 272609
CID 272609
Ethyl 5-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 386876
5-tert-butyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 1278734
(2-Methyl-oxiranyl)-(4-phenyl-4,5-dihydro-1H-pyrazol-3-yl)-methanone
CID 3735347
ethyl (2E)-2-(2-phenylethylhydrazinylidene)propanoate
CID 13510241
5-oxo-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 23008723
trans-5-Ethoxycarbonyl-4-phenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 11358919

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 15362389) is ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is DLJGDEHBDGYOTJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-16-12(15)11-10(8-13-14-11)9-6-4-3-5-7-9/h3-7,10,13H,2,8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 15362389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).