ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate

C19H16N2O3 — CID 739114

IUPACethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(C(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H16N2O3/c1-2-24-19(23)17-15(13-9-5-3-6-10-13)16(20-21-17)18(22)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,20,21)
InChIKeyNKRKZPJRHUTFRX-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.48
Rot. Bonds5

About ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate

ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 739114) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate
PubChem CID739114
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Nameethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(C(=O)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C19H16N2O3/c1-2-24-19(23)17-15(13-9-5-3-6-10-13)16(20-21-17)18(22)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,20,21)
InChIKeyNKRKZPJRHUTFRX-UHFFFAOYSA-N
XLogP3.48
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate (CID 739114) is ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(C(=O)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is NKRKZPJRHUTFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-2-24-19(23)17-15(13-9-5-3-6-10-13)16(20-21-17)18(22)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate?
ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-4-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 739114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).