ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate

C17H24N2O5 — CID 146344402

IUPACethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate
SMILESCCOC(=O)CC(=O)C1CCC(n2cc(C(=O)OCC)cn2)CC1
InChIInChI=1S/C17H24N2O5/c1-3-23-16(21)9-15(20)12-5-7-14(8-6-12)19-11-13(10-18-19)17(22)24-4-2/h10-12,14H,3-9H2,1-2H3
InChIKeyVJFNPLJPWPPXLL-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.31
Rot. Bonds7

About ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate

ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate (PubChem CID 146344402) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate
PubChem CID146344402
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate
SMILESCCOC(=O)CC(=O)C1CCC(n2cc(C(=O)OCC)cn2)CC1
InChIInChI=1S/C17H24N2O5/c1-3-23-16(21)9-15(20)12-5-7-14(8-6-12)19-11-13(10-18-19)17(22)24-4-2/h10-12,14H,3-9H2,1-2H3
InChIKeyVJFNPLJPWPPXLL-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'}

Analyze ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate (CID 146344402) is ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate is CCOC(=O)CC(=O)C1CCC(n2cc(C(=O)OCC)cn2)CC1.
What is the InChIKey of ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate?
The InChIKey is VJFNPLJPWPPXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-3-23-16(21)9-15(20)12-5-7-14(8-6-12)19-11-13(10-18-19)17(22)24-4-2/h10-12,14H,3-9H2,1-2H3.
What are the key properties of ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate?
ethyl 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-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 1-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazole-4-carboxylate is sourced from PubChem (CID 146344402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).