ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate

C21H18N2O3 — CID 141236166

IUPACethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC(=C=O)c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-2-26-21(25)20-13-19(17-11-7-4-8-12-17)22-23(20)14-18(15-24)16-9-5-3-6-10-16/h3-13H,2,14H2,1H3
InChIKeyYVLZLYUOHNRHKS-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.64
Rot. Bonds6

About ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate

ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate (PubChem CID 141236166) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate
PubChem CID141236166
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Nameethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC(=C=O)c1ccccc1
InChIInChI=1S/C21H18N2O3/c1-2-26-21(25)20-13-19(17-11-7-4-8-12-17)22-23(20)14-18(15-24)16-9-5-3-6-10-16/h3-13H,2,14H2,1H3
InChIKeyYVLZLYUOHNRHKS-UHFFFAOYSA-N
XLogP3.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
1-Benzyl-3-(4'-ethoxycarbonylphenyl)indazole
CID 10132921
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Mfubinac
CID 58124744
Apinac
CID 129532609
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
(1S,7aR)-hexahydro-1H-pyrrolizin-1-ylmethyl 1-methyl-1Hindazole-3-carboxylate
CID 11522273
2-[(1-Benzyl-5-phenylpyrazol-3-yl)methoxy]-2-methylpropanoic acid
CID 168298595
Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
CID 2389332
Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate (CID 141236166) is ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1CC(=C=O)c1ccccc1.
What is the InChIKey of ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate?
The InChIKey is YVLZLYUOHNRHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-2-26-21(25)20-13-19(17-11-7-4-8-12-17)22-23(20)14-18(15-24)16-9-5-3-6-10-16/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate?
ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-oxo-2-phenylprop-2-enyl)-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 141236166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).