ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate

C17H20N2O3 — CID 67456360

IUPACethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate
SMILESCCOC(=O)C(Cc1ccc(-n2cccn2)cc1)C(=O)CC
InChIInChI=1S/C17H20N2O3/c1-3-16(20)15(17(21)22-4-2)12-13-6-8-14(9-7-13)19-11-5-10-18-19/h5-11,15H,3-4,12H2,1-2H3
InChIKeyKSPHKPHNWFNHHK-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.57
Rot. Bonds7

About ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate

ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate (PubChem CID 67456360) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate
PubChem CID67456360
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate
SMILESCCOC(=O)C(Cc1ccc(-n2cccn2)cc1)C(=O)CC
InChIInChI=1S/C17H20N2O3/c1-3-16(20)15(17(21)22-4-2)12-13-6-8-14(9-7-13)19-11-5-10-18-19/h5-11,15H,3-4,12H2,1-2H3
InChIKeyKSPHKPHNWFNHHK-UHFFFAOYSA-N
XLogP2.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate?
The IUPAC name of ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate (CID 67456360) is ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate.
What is the SMILES notation for ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate?
The canonical SMILES for ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate is CCOC(=O)C(Cc1ccc(-n2cccn2)cc1)C(=O)CC.
What is the InChIKey of ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate?
The InChIKey is KSPHKPHNWFNHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-16(20)15(17(21)22-4-2)12-13-6-8-14(9-7-13)19-11-5-10-18-19/h5-11,15H,3-4,12H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate?
ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate has a molecular weight of 300.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate is sourced from PubChem (CID 67456360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).