ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate

C17H24N2O5 — CID 146344387

IUPACethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate
SMILESCCOC(=O)CC(=O)C1CCC(n2nccc2C(=O)OCC)CC1
InChIInChI=1S/C17H24N2O5/c1-3-23-16(21)11-15(20)12-5-7-13(8-6-12)19-14(9-10-18-19)17(22)24-4-2/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyOLHIBDSQWHJHER-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.31
Rot. Bonds7

About ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate

ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate (PubChem CID 146344387) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate
PubChem CID146344387
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate
SMILESCCOC(=O)CC(=O)C1CCC(n2nccc2C(=O)OCC)CC1
InChIInChI=1S/C17H24N2O5/c1-3-23-16(21)11-15(20)12-5-7-13(8-6-12)19-14(9-10-18-19)17(22)24-4-2/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyOLHIBDSQWHJHER-UHFFFAOYSA-N
XLogP2.31
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate (CID 146344387) is ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate is CCOC(=O)CC(=O)C1CCC(n2nccc2C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate?
The InChIKey is OLHIBDSQWHJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-3-23-16(21)11-15(20)12-5-7-13(8-6-12)19-14(9-10-18-19)17(22)24-4-2/h9-10,12-13H,3-8,11H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate?
ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-3-carboxylate is sourced from PubChem (CID 146344387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).