ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate

C18H21N3O3 — CID 91506091

IUPACethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2cc(-c3ccccc3)n[nH]2)CC1=O
InChIInChI=1S/C18H21N3O3/c1-2-24-18(23)12-21-9-8-14(10-17(21)22)16-11-15(19-20-16)13-6-4-3-5-7-13/h3-7,11,14H,2,8-10,12H2,1H3,(H,19,20)
InChIKeyZEAIRMPDTPQTJC-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.35
Rot. Bonds5

About ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate

ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate (PubChem CID 91506091) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate
PubChem CID91506091
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nameethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2cc(-c3ccccc3)n[nH]2)CC1=O
InChIInChI=1S/C18H21N3O3/c1-2-24-18(23)12-21-9-8-14(10-17(21)22)16-11-15(19-20-16)13-6-4-3-5-7-13/h3-7,11,14H,2,8-10,12H2,1H3,(H,19,20)
InChIKeyZEAIRMPDTPQTJC-UHFFFAOYSA-N
XLogP2.35
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate (CID 91506091) is ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate is CCOC(=O)CN1CCC(c2cc(-c3ccccc3)n[nH]2)CC1=O.
What is the InChIKey of ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate?
The InChIKey is ZEAIRMPDTPQTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-24-18(23)12-21-9-8-14(10-17(21)22)16-11-15(19-20-16)13-6-4-3-5-7-13/h3-7,11,14H,2,8-10,12H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate?
ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate has a molecular weight of 327.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]acetate is sourced from PubChem (CID 91506091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).