ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate

C19H18N2O3 — CID 139483807

IUPACethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(Cc3ccccc3)cc2)[nH]1
InChIInChI=1S/C19H18N2O3/c1-2-24-19(23)17-13-18(22)21(20-17)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h3-11,13,20H,2,12H2,1H3
InChIKeyMIYOXGASFQXFGO-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.93
Rot. Bonds5

About ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 139483807) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID139483807
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Nameethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(Cc3ccccc3)cc2)[nH]1
InChIInChI=1S/C19H18N2O3/c1-2-24-19(23)17-13-18(22)21(20-17)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h3-11,13,20H,2,12H2,1H3
InChIKeyMIYOXGASFQXFGO-UHFFFAOYSA-N
XLogP2.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 139483807) is ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(-c2ccc(Cc3ccccc3)cc2)[nH]1.
What is the InChIKey of ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is MIYOXGASFQXFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-24-19(23)17-13-18(22)21(20-17)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h3-11,13,20H,2,12H2,1H3.
What are the key properties of ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 139483807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).